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

C9H15NO3 — CID 54038911

IUPAC6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
SMILESO=C(O)C1CC2CCC(O)CC2N1
InChIInChI=1S/C9H15NO3/c11-6-2-1-5-3-8(9(12)13)10-7(5)4-6/h5-8,10-11H,1-4H2,(H,12,13)
InChIKeyLKYGWJKCHDDFLW-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.04
Rot. Bonds1

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

6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid (PubChem CID 54038911) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
PubChem CID54038911
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
SMILESO=C(O)C1CC2CCC(O)CC2N1
InChIInChI=1S/C9H15NO3/c11-6-2-1-5-3-8(9(12)13)10-7(5)4-6/h5-8,10-11H,1-4H2,(H,12,13)
InChIKeyLKYGWJKCHDDFLW-UHFFFAOYSA-N
XLogP-0.04
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3S)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 134343960
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
CID 170906311
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
N-(4-hydroxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24706207
5-cyclopentylpyrrolidine-2-carboxylic acid
CID 55295140
(2R,4R)-4-methylazetidine-2-carboxylic acid
CID 138039816
(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 58594265
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 64812504
(2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid
CID 130763500
(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565023

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The IUPAC name of 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid (CID 54038911) is 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid is O=C(O)C1CC2CCC(O)CC2N1.
What is the InChIKey of 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The InChIKey is LKYGWJKCHDDFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c11-6-2-1-5-3-8(9(12)13)10-7(5)4-6/h5-8,10-11H,1-4H2,(H,12,13).
What are the key properties of 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of -0.04, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 54038911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).