3-iodo-1H-indole-5-carboxylic acid

C9H6INO2 — CID 50990518

IUPAC3-iodo-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(I)c2c1
InChIInChI=1S/C9H6INO2/c10-7-4-11-8-2-1-5(9(12)13)3-6(7)8/h1-4,11H,(H,12,13)
InChIKeyNQRKORQSFPAVTN-UHFFFAOYSA-N
MW287.06 g/mol
LogP2.47
Rot. Bonds1

About 3-iodo-1H-indole-5-carboxylic acid

3-iodo-1H-indole-5-carboxylic acid (PubChem CID 50990518) has the molecular formula C9H6INO2 and a molecular weight of 287.06 g/mol. Its IUPAC name is 3-iodo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-iodo-1H-indole-5-carboxylic acid
PubChem CID50990518
Molecular FormulaC9H6INO2
Molecular Weight287.06 g/mol
Exact Mass286.94
IUPAC Name3-iodo-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(I)c2c1
InChIInChI=1S/C9H6INO2/c10-7-4-11-8-2-1-5(9(12)13)3-6(7)8/h1-4,11H,(H,12,13)
InChIKeyNQRKORQSFPAVTN-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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Related Compounds

3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
3-(fluoromethyl)-1H-indole-5-carboxylic acid
CID 84664507
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
3-(3-methylphenyl)-1H-indole-5-carboxylic acid
CID 171776998
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
3-(methoxymethyl)-1H-indole-5-carboxylic acid
CID 117175321
5-chloro-3-iodo-1H-indole
CID 2762969
3-(5-hydroxy-1H-indol-3-yl)-1H-indole-6-carboxylic acid
CID 59364245
3-(2-cyclopropylpyrimidin-5-yl)-1H-indole-5-carboxylic acid
CID 167811901
3-[3-(2-hydroxyethyl)phenyl]-1H-indole-5-carboxylic acid
CID 167871614
3-(3-cyanopropyl)-1H-indole-5-carboxylic acid
CID 71661534
3-[3-(dimethylamino)cyclobutyl]-1H-indole-5-carboxylic acid
CID 18691549

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1H-indole-5-carboxylic acid?
The IUPAC name of 3-iodo-1H-indole-5-carboxylic acid (CID 50990518) is 3-iodo-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-iodo-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-iodo-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(I)c2c1.
What is the InChIKey of 3-iodo-1H-indole-5-carboxylic acid?
The InChIKey is NQRKORQSFPAVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO2/c10-7-4-11-8-2-1-5(9(12)13)3-6(7)8/h1-4,11H,(H,12,13).
What are the key properties of 3-iodo-1H-indole-5-carboxylic acid?
3-iodo-1H-indole-5-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 3-iodo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 50990518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).