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

C9H6BrNO2 — CID 24728608

IUPAC4-bromo-1H-indole-6-carboxylic acid
SMILESO=C(O)c1cc(Br)c2cc[nH]c2c1
InChIInChI=1S/C9H6BrNO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13)
InChIKeySAEJTFXNRYRHNA-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.63
Rot. Bonds1

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

4-bromo-1H-indole-6-carboxylic acid (PubChem CID 24728608) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 4-bromo-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1H-indole-6-carboxylic acid
PubChem CID24728608
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name4-bromo-1H-indole-6-carboxylic acid
SMILESO=C(O)c1cc(Br)c2cc[nH]c2c1
InChIInChI=1S/C9H6BrNO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13)
InChIKeySAEJTFXNRYRHNA-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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Related Compounds

4-iodo-1H-indole-6-carboxylic acid
CID 851587
4-bromo-N-methoxy-N-methyl-1H-indole-6-carboxamide
CID 138562338
4-propan-2-yl-1H-indole-6-carboxylic acid
CID 159922488
4-bromo-1H-indole-6-carbaldehyde
CID 172740463
3,6-dihydropyrrolo[3,2-e]indole-2-carboxylic acid
CID 54427614
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
ethane;1H-indole-6-carboxylic acid
CID 142472960
7-bromo-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylic acid
CID 91686806
3,5-dibromo-4-cyclopentyloxybenzoic acid
CID 107738683
1-(3-bromo-1H-indol-6-yl)ethanone
CID 83897897
2-bromoterephthalic acid;dihydrochloride
CID 175123722
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indole-6-carboxylic acid?
The IUPAC name of 4-bromo-1H-indole-6-carboxylic acid (CID 24728608) is 4-bromo-1H-indole-6-carboxylic acid.
What is the SMILES notation for 4-bromo-1H-indole-6-carboxylic acid?
The canonical SMILES for 4-bromo-1H-indole-6-carboxylic acid is O=C(O)c1cc(Br)c2cc[nH]c2c1.
What is the InChIKey of 4-bromo-1H-indole-6-carboxylic acid?
The InChIKey is SAEJTFXNRYRHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/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-bromo-1H-indole-6-carboxylic acid?
4-bromo-1H-indole-6-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 4-bromo-1H-indole-6-carboxylic acid is sourced from PubChem (CID 24728608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).