(2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C17H22N2O2 — CID 95756993

IUPAC(2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCc1cccc(C(=O)N2[C@@H](C(N)=O)C[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H22N2O2/c1-11-5-4-7-13(9-11)17(21)19-14-8-3-2-6-12(14)10-15(19)16(18)20/h4-5,7,9,12,14-15H,2-3,6,8,10H2,1H3,(H2,18,20)/t12-,14+,15+/m0/s1
InChIKeyYIUSYPDRLVZBGF-NWANDNLSSA-N
MW286.37 g/mol
LogP2.25
Rot. Bonds2

About (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 95756993) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID95756993
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCc1cccc(C(=O)N2[C@@H](C(N)=O)C[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H22N2O2/c1-11-5-4-7-13(9-11)17(21)19-14-8-3-2-6-12(14)10-15(19)16(18)20/h4-5,7,9,12,14-15H,2-3,6,8,10H2,1H3,(H2,18,20)/t12-,14+,15+/m0/s1
InChIKeyYIUSYPDRLVZBGF-NWANDNLSSA-N
XLogP2.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152693
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
CID 791598
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)piperidine-4-carboxamide
CID 119109669
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267
(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884
1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149884
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
(2S,3aR,7aR)-1-(quinoline-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124731470
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 95756993) is (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is Cc1cccc(C(=O)N2[C@@H](C(N)=O)C[C@@H]3CCCC[C@H]32)c1.
What is the InChIKey of (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is YIUSYPDRLVZBGF-NWANDNLSSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-5-4-7-13(9-11)17(21)19-14-8-3-2-6-12(14)10-15(19)16(18)20/h4-5,7,9,12,14-15H,2-3,6,8,10H2,1H3,(H2,18,20)/t12-,14+,15+/m0/s1.
What are the key properties of (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 286.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-1-(3-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 95756993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).