1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H29NO2 — CID 66469308

IUPAC1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC1CCC(N2C(C(=O)O)CC3CCCCC32)CC1
InChIInChI=1S/C17H29NO2/c1-2-12-7-9-14(10-8-12)18-15-6-4-3-5-13(15)11-16(18)17(19)20/h12-16H,2-11H2,1H3,(H,19,20)
InChIKeyDJQWTGVNLKXDFM-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.67
Rot. Bonds3

About 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66469308) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66469308
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC1CCC(N2C(C(=O)O)CC3CCCCC32)CC1
InChIInChI=1S/C17H29NO2/c1-2-12-7-9-14(10-8-12)18-15-6-4-3-5-13(15)11-16(18)17(19)20/h12-16H,2-11H2,1H3,(H,19,20)
InChIKeyDJQWTGVNLKXDFM-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
1-(oxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471724
1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470136
1-(1-propan-2-ylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470135
(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid
CID 91466917
1-(2-hydroxycycloheptyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469494
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471161
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79947318
1-(4-ethylcycloheptyl)piperidine-2-carboxylic acid
CID 65087297
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66469308) is 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCC1CCC(N2C(C(=O)O)CC3CCCCC32)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DJQWTGVNLKXDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-2-12-7-9-14(10-8-12)18-15-6-4-3-5-13(15)11-16(18)17(19)20/h12-16H,2-11H2,1H3,(H,19,20).
What are the key properties of 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 279.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66469308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).