2-(5-bromo-1H-indole-3-carbonyl)benzoic acid

C16H10BrNO3 — CID 43329854

IUPAC2-(5-bromo-1H-indole-3-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C16H10BrNO3/c17-9-5-6-14-12(7-9)13(8-18-14)15(19)10-3-1-2-4-11(10)16(20)21/h1-8,18H,(H,20,21)
InChIKeyXSRURKPKOJYDFZ-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.86
Rot. Bonds3

About 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid

2-(5-bromo-1H-indole-3-carbonyl)benzoic acid (PubChem CID 43329854) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-indole-3-carbonyl)benzoic acid
PubChem CID43329854
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name2-(5-bromo-1H-indole-3-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C16H10BrNO3/c17-9-5-6-14-12(7-9)13(8-18-14)15(19)10-3-1-2-4-11(10)16(20)21/h1-8,18H,(H,20,21)
InChIKeyXSRURKPKOJYDFZ-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

1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
(5-bromo-1H-indol-3-yl)-(1-phenylcyclopropyl)methanone
CID 63491819
(6-bromo-1H-indol-3-yl)-(2-bromophenyl)methanone
CID 55194674
(5-bromo-1H-indol-3-yl)-(4-bromo-2-methoxyphenyl)methanone
CID 115368763
(5-bromo-1H-indol-3-yl)-(4-methylthiophen-3-yl)methanone
CID 79802966
6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;6-bromo-1H-quinolin-4-one
CID 159311769
(5-bromo-1H-indol-3-yl)-(5-chlorothiophen-2-yl)methanone
CID 62278577
(2-bromophenyl)-(5-chloro-1H-indol-3-yl)methanone
CID 55257460
(5-bromo-1H-indol-3-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514797
2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
CID 115351658
(5-chloro-1H-indol-3-yl)-(2,4-dibromophenyl)methanone
CID 107949887
(5-bromo-1H-indol-3-yl)-(3-bromothiophen-2-yl)methanone
CID 63798607

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid?
The IUPAC name of 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid (CID 43329854) is 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid.
What is the SMILES notation for 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid?
The canonical SMILES for 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid?
The InChIKey is XSRURKPKOJYDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-9-5-6-14-12(7-9)13(8-18-14)15(19)10-3-1-2-4-11(10)16(20)21/h1-8,18H,(H,20,21).
What are the key properties of 2-(5-bromo-1H-indole-3-carbonyl)benzoic acid?
2-(5-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-(5-bromo-1H-indole-3-carbonyl)benzoic acid is sourced from PubChem (CID 43329854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).