(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid

C9H13NO2 — CID 10307892

IUPAC(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid
SMILESO=C(O)C1=N[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C9H13NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyGATFTDQNIWULCV-BQBZGAKWSA-N
MW167.21 g/mol
LogP1.47
Rot. Bonds1

About (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid

(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid (PubChem CID 10307892) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid
PubChem CID10307892
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid
SMILESO=C(O)C1=N[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C9H13NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyGATFTDQNIWULCV-BQBZGAKWSA-N
XLogP1.47
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid?
The IUPAC name of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid (CID 10307892) is (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid?
The canonical SMILES for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid is O=C(O)C1=N[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid?
The InChIKey is GATFTDQNIWULCV-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid?
(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxylic acid is sourced from PubChem (CID 10307892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).