3-bromo-1H-indole-2-carboxylic acid

C9H6BrNO2 — CID 2325688

IUPAC3-bromo-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
InChIKeyKOTZNHLNBDTYMS-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.63
Rot. Bonds1

About 3-bromo-1H-indole-2-carboxylic acid

3-bromo-1H-indole-2-carboxylic acid (PubChem CID 2325688) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 3-bromo-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1H-indole-2-carboxylic acid
PubChem CID2325688
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name3-bromo-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
InChIKeyKOTZNHLNBDTYMS-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 3-bromo-1H-indole-2-carboxylic acid?
The IUPAC name of 3-bromo-1H-indole-2-carboxylic acid (CID 2325688) is 3-bromo-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-bromo-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1Br.
What is the InChIKey of 3-bromo-1H-indole-2-carboxylic acid?
The InChIKey is KOTZNHLNBDTYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13).
What are the key properties of 3-bromo-1H-indole-2-carboxylic acid?
3-bromo-1H-indole-2-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 3-bromo-1H-indole-2-carboxylic acid is sourced from PubChem (CID 2325688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).