4-iodo-1H-indole-6-carboxylic acid

C9H6INO2 — CID 851587

IUPAC4-iodo-1H-indole-6-carboxylic acid
SMILESO=C(O)c1cc(I)c2cc[nH]c2c1
InChIInChI=1S/C9H6INO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13)
InChIKeyICDDFJQDRKTPFX-UHFFFAOYSA-N
MW287.06 g/mol
LogP2.47
Rot. Bonds1

About 4-iodo-1H-indole-6-carboxylic acid

4-iodo-1H-indole-6-carboxylic acid (PubChem CID 851587) has the molecular formula C9H6INO2 and a molecular weight of 287.06 g/mol. Its IUPAC name is 4-iodo-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1H-indole-6-carboxylic acid
PubChem CID851587
Molecular FormulaC9H6INO2
Molecular Weight287.06 g/mol
Exact Mass286.94
IUPAC Name4-iodo-1H-indole-6-carboxylic acid
SMILESO=C(O)c1cc(I)c2cc[nH]c2c1
InChIInChI=1S/C9H6INO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13)
InChIKeyICDDFJQDRKTPFX-UHFFFAOYSA-N
XLogP2.47
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1H-indole-6-carboxylic acid?
The IUPAC name of 4-iodo-1H-indole-6-carboxylic acid (CID 851587) is 4-iodo-1H-indole-6-carboxylic acid.
What is the SMILES notation for 4-iodo-1H-indole-6-carboxylic acid?
The canonical SMILES for 4-iodo-1H-indole-6-carboxylic acid is O=C(O)c1cc(I)c2cc[nH]c2c1.
What is the InChIKey of 4-iodo-1H-indole-6-carboxylic acid?
The InChIKey is ICDDFJQDRKTPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13).
What are the key properties of 4-iodo-1H-indole-6-carboxylic acid?
4-iodo-1H-indole-6-carboxylic acid has a molecular weight of 287.06 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1H-indole-6-carboxylic acid is sourced from PubChem (CID 851587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).