(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H34N2O3 — CID 98785907

IUPAC(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C24H34N2O3/c1-16-9-3-6-12-19(16)25-23(27)21-15-17-10-4-7-13-20(17)26(21)24(28)18-11-5-8-14-22(18)29-2/h5,8,11,14,16-17,19-21H,3-4,6-7,9-10,12-13,15H2,1-2H3,(H,25,27)/t16-,17+,19+,20-,21-/m0/s1
InChIKeyPFEAOGPSDOLYCY-TYIUSFPZSA-N
MW398.55 g/mol
LogP4.16
Rot. Bonds4

About (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 98785907) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID98785907
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C24H34N2O3/c1-16-9-3-6-12-19(16)25-23(27)21-15-17-10-4-7-13-20(17)26(21)24(28)18-11-5-8-14-22(18)29-2/h5,8,11,14,16-17,19-21H,3-4,6-7,9-10,12-13,15H2,1-2H3,(H,25,27)/t16-,17+,19+,20-,21-/m0/s1
InChIKeyPFEAOGPSDOLYCY-TYIUSFPZSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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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-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676135
1-(2-methoxybenzoyl)-N-methyl-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645577
N-[4-(cyanomethyl)phenyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676462
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-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645485
[(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
N-(2-fluoro-5-nitrophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 60528339
N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676497
N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676479
ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 55676683
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

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 98785907) is (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COc1ccccc1C(=O)N1[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is PFEAOGPSDOLYCY-TYIUSFPZSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-16-9-3-6-12-19(16)25-23(27)21-15-17-10-4-7-13-20(17)26(21)24(28)18-11-5-8-14-22(18)29-2/h5,8,11,14,16-17,19-21H,3-4,6-7,9-10,12-13,15H2,1-2H3,(H,25,27)/t16-,17+,19+,20-,21-/m0/s1.
What are the key properties of (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 98785907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).