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

C9H6BrNO2 — CID 7018243

IUPAC5-bromo-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
InChIKeyJVZMBSGNSAHFCY-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.63
Rot. Bonds1

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

5-bromo-1H-indole-3-carboxylic acid (PubChem CID 7018243) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 5-bromo-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1H-indole-3-carboxylic acid
PubChem CID7018243
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name5-bromo-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
InChIKeyJVZMBSGNSAHFCY-UHFFFAOYSA-N
XLogP2.63
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole-3-carboxylic acid?
The IUPAC name of 5-bromo-1H-indole-3-carboxylic acid (CID 7018243) is 5-bromo-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1H-indole-3-carboxylic acid?
The InChIKey is JVZMBSGNSAHFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13).
What are the key properties of 5-bromo-1H-indole-3-carboxylic acid?
5-bromo-1H-indole-3-carboxylic acid has a molecular weight of 240.06 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole-3-carboxylic acid is sourced from PubChem (CID 7018243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).