2-(4-bromo-1H-indole-3-carbonyl)benzoic acid

C16H10BrNO3 — CID 115351658

IUPAC2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C16H10BrNO3/c17-12-6-3-7-13-14(12)11(8-18-13)15(19)9-4-1-2-5-10(9)16(20)21/h1-8,18H,(H,20,21)
InChIKeyYHPFBSFUWODBRZ-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.86
Rot. Bonds3

About 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid

2-(4-bromo-1H-indole-3-carbonyl)benzoic acid (PubChem CID 115351658) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
PubChem CID115351658
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C16H10BrNO3/c17-12-6-3-7-13-14(12)11(8-18-13)15(19)9-4-1-2-5-10(9)16(20)21/h1-8,18H,(H,20,21)
InChIKeyYHPFBSFUWODBRZ-UHFFFAOYSA-N
XLogP3.86
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-1H-indole-3-carbonyl)benzoic acid
CID 82782160
(2-amino-3-chlorophenyl)-(4-bromo-1H-indol-3-yl)methanone
CID 115549855
(4-bromo-1H-indol-3-yl)-(2-bromo-5-methylphenyl)methanone
CID 115351639
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
CID 115351482
(2-amino-5-fluorophenyl)-(4-bromo-1H-indol-3-yl)methanone
CID 115352092
(4-bromo-1H-indol-3-yl)-(3-bromothiophen-2-yl)methanone
CID 113292183
1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 115351529
2-(5-bromo-1H-indole-3-carbonyl)benzoic acid
CID 43329854
2-bromo-1-(4-bromo-1H-indol-3-yl)propan-1-one
CID 115351483
(2-bromo-3-fluorophenyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 82791826
(3-bromo-2-fluorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 107950032
(4-bromo-1H-indol-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 115351607

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid?
The IUPAC name of 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid (CID 115351658) is 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid.
What is the SMILES notation for 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid?
The canonical SMILES for 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1c[nH]c2cccc(Br)c12.
What is the InChIKey of 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid?
The InChIKey is YHPFBSFUWODBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-12-6-3-7-13-14(12)11(8-18-13)15(19)9-4-1-2-5-10(9)16(20)21/h1-8,18H,(H,20,21).
What are the key properties of 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid?
2-(4-bromo-1H-indole-3-carbonyl)benzoic acid has a molecular weight of 344.16 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1H-indole-3-carbonyl)benzoic acid is sourced from PubChem (CID 115351658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).