3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid

C16H11BrClNO2 — CID 102766222

IUPAC3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cc(Cl)ccc32)c(Br)c1
InChIInChI=1S/C16H11BrClNO2/c17-14-8-11(16(20)21)1-2-12(14)9-19-6-5-10-7-13(18)3-4-15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyYVJPCDISJAOYTL-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.80
Rot. Bonds3

About 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid

3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid (PubChem CID 102766222) has the molecular formula C16H11BrClNO2 and a molecular weight of 364.63 g/mol. Its IUPAC name is 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
PubChem CID102766222
Molecular FormulaC16H11BrClNO2
Molecular Weight364.63 g/mol
Exact Mass362.97
IUPAC Name3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cc(Cl)ccc32)c(Br)c1
InChIInChI=1S/C16H11BrClNO2/c17-14-8-11(16(20)21)1-2-12(14)9-19-6-5-10-7-13(18)3-4-15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyYVJPCDISJAOYTL-UHFFFAOYSA-N
XLogP4.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid
CID 103474202
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
CID 102670073
1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
CID 65317256
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid
CID 103047013
5-[(5-chloroindol-1-yl)methyl]furan-3-carboxylic acid
CID 63880239
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 102766201
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid (CID 102766222) is 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3cc(Cl)ccc32)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid?
The InChIKey is YVJPCDISJAOYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO2/c17-14-8-11(16(20)21)1-2-12(14)9-19-6-5-10-7-13(18)3-4-15(10)19/h1-8H,9H2,(H,20,21).
What are the key properties of 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid?
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid has a molecular weight of 364.63 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102766222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).