1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H24ClN3O2 — CID 55740460

IUPAC1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESN#Cc1cccc(CNC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H24ClN3O2/c25-20-9-4-8-19(12-20)24(30)28-21-10-2-1-7-18(21)13-22(28)23(29)27-15-17-6-3-5-16(11-17)14-26/h3-6,8-9,11-12,18,21-22H,1-2,7,10,13,15H2,(H,27,29)
InChIKeyOBMSPBDDZXCEEX-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.30
Rot. Bonds4

About 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 55740460) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID55740460
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESN#Cc1cccc(CNC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H24ClN3O2/c25-20-9-4-8-19(12-20)24(30)28-21-10-2-1-7-18(21)13-22(28)23(29)27-15-17-6-3-5-16(11-17)14-26/h3-6,8-9,11-12,18,21-22H,1-2,7,10,13,15H2,(H,27,29)
InChIKeyOBMSPBDDZXCEEX-UHFFFAOYSA-N
XLogP4.30
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55979650
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
(2S,3aR,7aR)-1-(3-chlorobenzoyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124736222
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(3-oxo-1,2-dihydroinden-1-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154849388
1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86950918
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
1-(4-chlorobenzoyl)-N-[2-(methylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119503753
3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63763140
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 55740460) is 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is N#Cc1cccc(CNC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is OBMSPBDDZXCEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-20-9-4-8-19(12-20)24(30)28-21-10-2-1-7-18(21)13-22(28)23(29)27-15-17-6-3-5-16(11-17)14-26/h3-6,8-9,11-12,18,21-22H,1-2,7,10,13,15H2,(H,27,29).
What are the key properties of 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 421.93 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 55740460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).