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Also known as: 459868-73-6, 5-[(2r)-2-aminopropyl]-2,3-dihydro-1-[3-(phenylmethoxy)propyl]-1h-indole-7-carbonitrile, 5-[(2r)-2-aminopropyl]-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile, 5-((2r)-2-aminopropyl)-2,3-dihydro-1-(3-(phenylmethoxy)propyl)-1h-indole-7-carbonitrile, (r)-5-(2-aminopropyl)-1-(3-benzyloxypropyl)indoline-7-carbonitrile, Schembl12247877
Molecular Formula
C22H27N3O
Molecular Weight
349.5  g/mol
InChI Key
XYFDLYCEXANTHE-QGZVFWFLSA-N

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 Weight 349.5 g/mol
Molecular Formula C22H27N3O
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass349.215412493 g/mol
Monoisotopic Mass349.215412493 g/mol
Topological Polar Surface Area62.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity467
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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