3aH-indole-5-carboxylic acid

C9H7NO2 — CID 69042826

IUPAC3aH-indole-5-carboxylic acid
SMILESO=C(O)C1=CC2C=CN=C2C=C1
InChIInChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-6H,(H,11,12)
InChIKeyBRIZQZKHBOWCRM-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.15
Rot. Bonds1

About 3aH-indole-5-carboxylic acid

3aH-indole-5-carboxylic acid (PubChem CID 69042826) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3aH-indole-5-carboxylic acid.

Molecular Properties

Compound Name3aH-indole-5-carboxylic acid
PubChem CID69042826
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3aH-indole-5-carboxylic acid
SMILESO=C(O)C1=CC2C=CN=C2C=C1
InChIInChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-6H,(H,11,12)
InChIKeyBRIZQZKHBOWCRM-UHFFFAOYSA-N
XLogP1.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3aH-indole-5-carboxylic acid?
The IUPAC name of 3aH-indole-5-carboxylic acid (CID 69042826) is 3aH-indole-5-carboxylic acid.
What is the SMILES notation for 3aH-indole-5-carboxylic acid?
The canonical SMILES for 3aH-indole-5-carboxylic acid is O=C(O)C1=CC2C=CN=C2C=C1.
What is the InChIKey of 3aH-indole-5-carboxylic acid?
The InChIKey is BRIZQZKHBOWCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-6H,(H,11,12).
What are the key properties of 3aH-indole-5-carboxylic acid?
3aH-indole-5-carboxylic acid has a molecular weight of 161.16 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-indole-5-carboxylic acid is sourced from PubChem (CID 69042826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).