5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one

C17H24N2O2 — CID 124864129

IUPAC5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)cn1C
InChIInChI=1S/C17H24N2O2/c1-11-9-16(20)14(10-18(11)3)17(21)19-12(2)8-13-6-4-5-7-15(13)19/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,15-/m1/s1
InChIKeyWRQJJRGPWSJKCW-VNHYZAJKSA-N
MW288.39 g/mol
LogP2.49
Rot. Bonds1

About 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one

5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one (PubChem CID 124864129) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one.

Molecular Properties

Compound Name5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one
PubChem CID124864129
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)cn1C
InChIInChI=1S/C17H24N2O2/c1-11-9-16(20)14(10-18(11)3)17(21)19-12(2)8-13-6-4-5-7-15(13)19/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,15-/m1/s1
InChIKeyWRQJJRGPWSJKCW-VNHYZAJKSA-N
XLogP2.49
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one with MolForge

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Related Compounds

5-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one
CID 124864128
5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione
CID 95771656
1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone
CID 100893285
1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
CID 58649190
4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid
CID 119185128
N-(1-cyclopentylpiperidin-4-yl)-1,6-dimethyl-4-oxopyridine-3-carboxamide
CID 118786010
3-[(3R)-1-(1,6-dimethyl-4-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 125435416
1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
CID 124835824
cyclohex-3-en-1-yl-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 71930686
(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(5-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 71999412
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 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one?
The IUPAC name of 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one (CID 124864129) is 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one.
What is the SMILES notation for 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one?
The canonical SMILES for 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one is Cc1cc(=O)c(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)cn1C.
What is the InChIKey of 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one?
The InChIKey is WRQJJRGPWSJKCW-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-9-16(20)14(10-18(11)3)17(21)19-12(2)8-13-6-4-5-7-15(13)19/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,15-/m1/s1.
What are the key properties of 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one?
5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one has a molecular weight of 288.39 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one is sourced from PubChem (CID 124864129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).