(2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

C9H15NO3 — CID 91034909

IUPAC(2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1
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)/t5-,6+,7-,8-/m0/s1
InChIKeyLKYGWJKCHDDFLW-YWIQKCBGSA-N
MW185.22 g/mol
LogP-0.04
Rot. Bonds1

About (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

(2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid (PubChem CID 91034909) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
PubChem CID91034909
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1
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)/t5-,6+,7-,8-/m0/s1
InChIKeyLKYGWJKCHDDFLW-YWIQKCBGSA-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

Analyze (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

2-Carboxyoctahydroindole, (2S,3aS,7aS)-
CID 7408452
(2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride
CID 134147745
Octahydroindole-2-carboxylic acid
CID 3274680
(2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid
CID 7018901
methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949097
methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949113
(2R,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid
CID 7019824
(2R,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid
CID 7129536
(2R,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
CID 7129538
(2S,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid
CID 7408450
(2S,3aR,7aR)-Octahydro-1H-indole-2-carboxylic acid
CID 7408454
(3aR,7aS)-octahydro-1H-indole-2-carboxylic acid
CID 15947301

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The IUPAC name of (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid (CID 91034909) is (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1.
What is the InChIKey of (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The InChIKey is LKYGWJKCHDDFLW-YWIQKCBGSA-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)/t5-,6+,7-,8-/m0/s1.
What are the key properties of (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
(2S,3aS,6R,7aS)-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 (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 91034909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).