BJOFTYXQHZTKMG-GOSISDBHSA-N

Chemistry, 2 End Use API, 22 Related Intermediates

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Also known as: 885340-13-6, 1-(3-hydroxypropyl)-5-[(2r)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile, Schembl526322, 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]-ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile, 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile, 1-(3-hydroxypropyl)-5-[(2r)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]indoline-7-carbonitrile

Molecular Formula

C₂₅H₃₀F₃N₃O₃

Molecular Weight

477.5 g/mol

InChI Key

BJOFTYXQHZTKMG-GOSISDBHSA-N

1 2D Structure

BJOFTYXQHZTKMG-GOSISDBHSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile

2.1.2 InChI

InChI=1S/C25H30F3N3O3/c1-18(30-8-12-33-22-5-2-3-6-23(22)34-17-25(26,27)28)13-19-14-20-7-10-31(9-4-11-32)24(20)21(15-19)16-29/h2-3,5-6,14-15,18,30,32H,4,7-13,17H2,1H3/t18-/m1/s1

2.1.3 InChI Key

BJOFTYXQHZTKMG-GOSISDBHSA-N

2.1.4 Canonical SMILES

CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F

2.1.5 Isomeric SMILES

C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 885340-13-6

2. 1-(3-hydroxypropyl)-5-[(2r)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile

3. Schembl526322

4. 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]-ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile

5. 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile

6. 1-(3-hydroxypropyl)-5-[(2r)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]indoline-7-carbonitrile

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₀F₃N₃O₃
Molecular Weight	477.5 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Exact Mass	477.22392631 g/mol
Monoisotopic Mass	477.22392631 g/mol
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	656
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

885340-13-6

Intermediate Name

1-(3Hydroxypropyl)-5-[(2R)-2-({2-[2...

About the Company

Keminntek Laboratories is a Hyderabad (India) based Contract Research Organization in Pharmaceutical sect...

Keminntek Laboratories is a Hyderabad (India) based Contract Research Organization in Pharmaceutical sector in specific Pharmaceutical Intermediates, Speciality Chemicals, Impurities and Active Pharmaceutical Ingredients. Our vision is to build Keminntek Laboratories into a world class leading pharmaceutical service provider based on innovation while keeping health & prosperity in mind. Imperatively, we will continue our business with high standards of ethics in the interest of society and environment. We are committed towards improving people’s health through science and innovation.

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