[(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

C27H39N3O3 — CID 154876808

IUPAC[(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
SMILESCOc1ccccc1C(=O)N1[C@H](C(=O)N2CCC(C3CCN(C)CC3)C2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C27H39N3O3/c1-28-14-11-19(12-15-28)21-13-16-29(18-21)27(32)24-17-20-7-3-5-9-23(20)30(24)26(31)22-8-4-6-10-25(22)33-2/h4,6,8,10,19-21,23-24H,3,5,7,9,11-18H2,1-2H3/t20-,21?,23-,24-/m0/s1
InChIKeyORKGHCGTGALLGL-DUXGFLLYSA-N
MW453.63 g/mol
LogP3.66
Rot. Bonds4

About [(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

[(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 (PubChem CID 154876808) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154876808
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name[(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
SMILESCOc1ccccc1C(=O)N1[C@H](C(=O)N2CCC(C3CCN(C)CC3)C2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C27H39N3O3/c1-28-14-11-19(12-15-28)21-13-16-29(18-21)27(32)24-17-20-7-3-5-9-23(20)30(24)26(31)22-8-4-6-10-25(22)33-2/h4,6,8,10,19-21,23-24H,3,5,7,9,11-18H2,1-2H3/t20-,21?,23-,24-/m0/s1
InChIKeyORKGHCGTGALLGL-DUXGFLLYSA-N
XLogP3.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 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
(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98785907
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
N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676135
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
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
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
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354443
ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 55676683

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccccc1C(=O)N1[C@H](C(=O)N2CCC(C3CCN(C)CC3)C2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is ORKGHCGTGALLGL-DUXGFLLYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-28-14-11-19(12-15-28)21-13-16-29(18-21)27(32)24-17-20-7-3-5-9-23(20)30(24)26(31)22-8-4-6-10-25(22)33-2/h4,6,8,10,19-21,23-24H,3,5,7,9,11-18H2,1-2H3/t20-,21?,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 453.63 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154876808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).