CAS 350797-56-7

1 2D Structure

CAS 350797-56-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H23N3O4/c1-16(25(27)28)12-17-13-19-8-10-24(21(19)20(14-17)15-23)9-5-11-29-22(26)18-6-3-2-4-7-18/h2-4,6-7,13-14,16H,5,8-12H2,1H3

2.1.3 InChI Key

TYYQPIFWISYHQT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 350797-56-7

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

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

4. 3-(7-cyano-5-(2-nitropropyl)indolin-1-yl)propylbenzoate

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

6. Schembl2547252

7. Dtxsid90436975

8. Bcp10529

9. Mfcd17169997

10. Akos015904543

11. Ds-3685

12. Ac-26978

13. Cs-0154055

14. Ft-0747204

15. Cyano-5-(2-nitropropyl)indolin-1-yl)propyl Benzoate

16. 1-(3-benzoyloxypropyl)-7-cyano-5-(2-nitropropyl)-2,3-dihydroindole

17. 3-[7-cyano-5-(2-nitropropyl)-2,3-dihydro-1h-indol-1-yl]propyl Benzoate

18. Benzoic Acid 3-[7-cyano-5-(2-nitropropyl)indoline-1-yl]propyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃N₃O₄
Molecular Weight	393.4 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	99.2
Heavy Atom Count	29
Formal Charge	0
Complexity	619
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

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