1H-indole-4-carboxylic acid

C9H7NO2 — CID 595229

IUPAC1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12)
InChIKeyROGHUJUFCRFUSO-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.87
Rot. Bonds1

About 1H-indole-4-carboxylic acid

1H-indole-4-carboxylic acid (PubChem CID 595229) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name1H-indole-4-carboxylic acid
PubChem CID595229
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12)
InChIKeyROGHUJUFCRFUSO-UHFFFAOYSA-N
XLogP1.87
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-indole-4-carboxylic acid?
The IUPAC name of 1H-indole-4-carboxylic acid (CID 595229) is 1H-indole-4-carboxylic acid.
What is the SMILES notation for 1H-indole-4-carboxylic acid?
The canonical SMILES for 1H-indole-4-carboxylic acid is O=C(O)c1cccc2[nH]ccc12.
What is the InChIKey of 1H-indole-4-carboxylic acid?
The InChIKey is ROGHUJUFCRFUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12).
What are the key properties of 1H-indole-4-carboxylic acid?
1H-indole-4-carboxylic acid has a molecular weight of 161.16 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-4-carboxylic acid is sourced from PubChem (CID 595229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).