1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

2.1.2 InChI

InChI=1S/C32H34F3N3O4/c1-23(37-13-17-40-28-10-5-6-11-29(28)42-22-32(33,34)35)18-24-19-26-12-15-38(30(26)27(20-24)21-36)14-7-16-41-31(39)25-8-3-2-4-9-25/h2-6,8-11,19-20,23,37H,7,12-18,22H2,1H3/t23-/m1/s1

2.1.3 InChI Key

HUKYYZXALLLJJL-HSZRJFAPSA-N

2.1.4 Canonical SMILES

CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)NCCOC4=CC=CC=C4OCC(F)(F)F

2.1.5 Isomeric SMILES

C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)NCCOC4=CC=CC=C4OCC(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 885340-11-4

2. 3-[7-cyano-5-[(2r)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl Benzoate

3. Schembl524564

4. Amy40454

5. Akos032949642

6. Zinc100028374

7. 3-{7-cyano-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indol-1-yl}propyl Benzoate

8. Benzoic Acid 3-[7-cyano-5-[(2r)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydro-1h-indole-1-yl]propyl Ester

2.3 Create Date

2011-07-11

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₄F₃N₃O₄
Molecular Weight	581.6 g/mol
XLogP3	6.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Exact Mass	581.25014106 g/mol
Monoisotopic Mass	581.25014106 g/mol
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	875
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

CAS 885340-11-4

CAS 885340-11-4

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