2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid

C9H15NO2 — CID 83816131

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid
SMILESO=C(O)C1CCC2NCCC2C1
InChIInChI=1S/C9H15NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h6-8,10H,1-5H2,(H,11,12)
InChIKeyYJVHNQJSVDRBDM-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.85
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid

2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid (PubChem CID 83816131) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid
PubChem CID83816131
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid
SMILESO=C(O)C1CCC2NCCC2C1
InChIInChI=1S/C9H15NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h6-8,10H,1-5H2,(H,11,12)
InChIKeyYJVHNQJSVDRBDM-UHFFFAOYSA-N
XLogP0.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid
CID 100654235
methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylate;hydrochloride
CID 155971059
2-cyclopentylpiperidine-4-carboxylic acid
CID 82398754
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 70336035
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid
CID 54049021
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid
CID 59876081
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid
CID 77313486
6-cyclohexylpiperidine-3-carboxylic acid
CID 83916848
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid (CID 83816131) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid is O=C(O)C1CCC2NCCC2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid?
The InChIKey is YJVHNQJSVDRBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h6-8,10H,1-5H2,(H,11,12).
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid?
2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 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-indole-5-carboxylic acid is sourced from PubChem (CID 83816131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).