N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H27ClN2O3 — CID 55676135

IUPACN-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1C(C(=O)Nc2ccc(C)cc2Cl)CC2CCCCC21
InChIInChI=1S/C24H27ClN2O3/c1-15-11-12-19(18(25)13-15)26-23(28)21-14-16-7-3-5-9-20(16)27(21)24(29)17-8-4-6-10-22(17)30-2/h4,6,8,10-13,16,20-21H,3,5,7,9,14H2,1-2H3,(H,26,28)
InChIKeyPQEVXOARJDIFQC-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.07
Rot. Bonds4

About N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 55676135) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID55676135
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC NameN-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1C(C(=O)Nc2ccc(C)cc2Cl)CC2CCCCC21
InChIInChI=1S/C24H27ClN2O3/c1-15-11-12-19(18(25)13-15)26-23(28)21-14-16-7-3-5-9-20(16)27(21)24(29)17-8-4-6-10-22(17)30-2/h4,6,8,10-13,16,20-21H,3,5,7,9,14H2,1-2H3,(H,26,28)
InChIKeyPQEVXOARJDIFQC-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxybenzoyl)-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 42958677
N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676497
N-(2-fluoro-5-nitrophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 60528339
(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98785907
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645485
methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55645459
N-[4-(cyanomethyl)phenyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676462
ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 55676683
1-(2-methoxybenzoyl)-N-methyl-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645577
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645419
N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676479
[(2S,3aS,7aS)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 154876808

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 55676135) is N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COc1ccccc1C(=O)N1C(C(=O)Nc2ccc(C)cc2Cl)CC2CCCCC21.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is PQEVXOARJDIFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-15-11-12-19(18(25)13-15)26-23(28)21-14-16-7-3-5-9-20(16)27(21)24(29)17-8-4-6-10-22(17)30-2/h4,6,8,10-13,16,20-21H,3,5,7,9,14H2,1-2H3,(H,26,28).
What are the key properties of N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 426.94 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 55676135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).