CAS 459868-73-6

1 2D Structure

CAS 459868-73-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(2R)-2-aminopropyl]-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile

2.1.2 InChI

InChI=1S/C22H27N3O/c1-17(24)12-19-13-20-8-10-25(22(20)21(14-19)15-23)9-5-11-26-16-18-6-3-2-4-7-18/h2-4,6-7,13-14,17H,5,8-12,16,24H2,1H3/t17-/m1/s1

2.1.3 InChI Key

XYFDLYCEXANTHE-QGZVFWFLSA-N

2.1.4 Canonical SMILES

CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOCC3=CC=CC=C3)N

2.1.5 Isomeric SMILES

C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOCC3=CC=CC=C3)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 459868-73-6

2. 5-[(2r)-2-aminopropyl]-2,3-dihydro-1-[3-(phenylmethoxy)propyl]-1h-indole-7-carbonitrile

3. 5-[(2r)-2-aminopropyl]-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile

4. 5-((2r)-2-aminopropyl)-2,3-dihydro-1-(3-(phenylmethoxy)propyl)-1h-indole-7-carbonitrile

5. (r)-5-(2-aminopropyl)-1-(3-benzyloxypropyl)indoline-7-carbonitrile

6. Schembl12247877

7. Dtxsid50432615

8. Zinc34021631

9. Akos016007588

10. Ac-23951

11. 868a736

12. (r )-5-(2-aminopropyl)-1-(3-benzyloxypropyl) Indoline-7-carbonitrile

13. (r)-5-(2-aminopropyl)-1-(3-benzyloxypropyl) Indoline-7-carbonitrile

14. 5-[(2r)-2-aminopropyl]-1-[3-(benzyloxy)propyl]-7-indolinecarbonitrile

15. 5-[(2r)-2-aminopropyl]-1-[3-(benzyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₇N₃O
Molecular Weight	349.5 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	349.215412493 g/mol
Monoisotopic Mass	349.215412493 g/mol
Topological Polar Surface Area	62.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	467
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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