2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone

C17H29NO — CID 116549198

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)C2CC3CCCCC3N2)CC1C
InChIInChI=1S/C17H29NO/c1-11-7-8-14(9-12(11)2)17(19)16-10-13-5-3-4-6-15(13)18-16/h11-16,18H,3-10H2,1-2H3
InChIKeyDDFHPRLWJKHVPF-UHFFFAOYSA-N
MW263.42 g/mol
LogP3.55
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone (PubChem CID 116549198) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone
PubChem CID116549198
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)C2CC3CCCCC3N2)CC1C
InChIInChI=1S/C17H29NO/c1-11-7-8-14(9-12(11)2)17(19)16-10-13-5-3-4-6-15(13)18-16/h11-16,18H,3-10H2,1-2H3
InChIKeyDDFHPRLWJKHVPF-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone with MolForge

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Related Compounds

cyclopentyl-(3,4-dimethylcyclohexyl)methanone
CID 64739226
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one
CID 116549262
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 64729433
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116549168
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3-ethylcyclohexyl)methanone
CID 116585944
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone (CID 116549198) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone is CC1CCC(C(=O)C2CC3CCCCC3N2)CC1C.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone?
The InChIKey is DDFHPRLWJKHVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-11-7-8-14(9-12(11)2)17(19)16-10-13-5-3-4-6-15(13)18-16/h11-16,18H,3-10H2,1-2H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone has a molecular weight of 263.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 116549198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).