(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C17H29NO2 — CID 64729433

IUPAC(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCC1CC(C)CC(OC(=O)C2CC3CCCCC3N2)C1
InChIInChI=1S/C17H29NO2/c1-11-7-12(2)9-14(8-11)20-17(19)16-10-13-5-3-4-6-15(13)18-16/h11-16,18H,3-10H2,1-2H3
InChIKeySUXXLHOXMPFQKS-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.28
Rot. Bonds2

About (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 64729433) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID64729433
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCC1CC(C)CC(OC(=O)C2CC3CCCCC3N2)C1
InChIInChI=1S/C17H29NO2/c1-11-7-12(2)9-14(8-11)20-17(19)16-10-13-5-3-4-6-15(13)18-16/h11-16,18H,3-10H2,1-2H3
InChIKeySUXXLHOXMPFQKS-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate with MolForge

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Related Compounds

cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 130440929
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
(3,5-dimethylcyclohexyl) piperidine-2-carboxylate
CID 64732036
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 63540162
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone
CID 116549198
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
N-(3-methylcyclobutyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 113467214
1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 103489100

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 64729433) is (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is CC1CC(C)CC(OC(=O)C2CC3CCCCC3N2)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is SUXXLHOXMPFQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-11-7-12(2)9-14(8-11)20-17(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 (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 279.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 64729433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).