1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one

C13H23NO — CID 58649190

IUPAC1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1[C@H](C)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H23NO/c1-9(2)13(15)14-10(3)8-11-6-4-5-7-12(11)14/h9-12H,4-8H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeySFBTWNRQJLLTJQ-WOPDTQHZSA-N
MW209.33 g/mol
LogP2.82
Rot. Bonds1

About 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one

1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one (PubChem CID 58649190) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
PubChem CID58649190
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1[C@H](C)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H23NO/c1-9(2)13(15)14-10(3)8-11-6-4-5-7-12(11)14/h9-12H,4-8H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeySFBTWNRQJLLTJQ-WOPDTQHZSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde
CID 89351604
methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate
CID 97023124
2-amino-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pentan-1-one
CID 119324400
methyl N-[(2S,3S)-1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 90196526
1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
CID 124835824
ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate
CID 58997735
2-methyl-1-[(2S,6S)-2,4,6-trimethylpiperidin-1-yl]propan-1-one
CID 160985602
1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 100963844
(3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163254978
1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119784917
[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,3R)-3-aminocyclopentyl]methanone
CID 124861773
(4aR,8aS,9aS,10aS)-10-methyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-acridine
CID 100964186

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one (CID 58649190) is 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1[C@H](C)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one?
The InChIKey is SFBTWNRQJLLTJQ-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H23NO/c1-9(2)13(15)14-10(3)8-11-6-4-5-7-12(11)14/h9-12H,4-8H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one?
1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58649190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).