1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[5-(2-aminopropyl)-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate

2.1.2 InChI

InChI=1S/C22H25N3O2/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3

2.1.3 InChI Key

SPIYQPPDQNLNDT-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1338365-54-0

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

3. 1201180-97-3

4. 3-(5-(2-aminopropyl)-7-cyanoindolin-1-yl)propyl Benzoate

5. 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1h-indol-1-yl]propyl Benzoate

6. 5-[(2s)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1h-indole-7-carbonitrile

7. Spiyqppdqnlndt-uhfffaoysa-n

8. Schembl6597896

9. 1h-indole-7-carbonitrile, 5-[(2s)-2-aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-

10. 1-(3-benzoyloxypropyl)-7-cyano-5-(2-aminopropyl)-2,3-dihydroindole

11. Db-229216

12. 3-(7-cyano-5-(2-(amino)propyl)indolin-1-yl)propyl Benzoate

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅N₃O₂
Molecular Weight	363.5 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	79.4
Heavy Atom Count	27
Formal Charge	0
Complexity	537
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

3-[5-(2-Aminopropyl)-7-cyano-2,3-dihydroindol-1-yl]propyl Benzoate