3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid

C16H11BrClNO2 — CID 103474202

IUPAC3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cccc(Cl)c32)c(Br)c1
InChIInChI=1S/C16H11BrClNO2/c17-13-8-11(16(20)21)4-5-12(13)9-19-7-6-10-2-1-3-14(18)15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyFQTOUAMWVBVJJT-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.80
Rot. Bonds3

About 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid

3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid (PubChem CID 103474202) has the molecular formula C16H11BrClNO2 and a molecular weight of 364.63 g/mol. Its IUPAC name is 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid
PubChem CID103474202
Molecular FormulaC16H11BrClNO2
Molecular Weight364.63 g/mol
Exact Mass362.97
IUPAC Name3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cccc(Cl)c32)c(Br)c1
InChIInChI=1S/C16H11BrClNO2/c17-13-8-11(16(20)21)4-5-12(13)9-19-7-6-10-2-1-3-14(18)15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyFQTOUAMWVBVJJT-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

1-[(2-bromo-4-fluorophenyl)methyl]-7-chloroindole
CID 103474913
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
1-[(5-bromo-2-fluorophenyl)methyl]-7-chloroindole
CID 103475026
3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 102766201
3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid
CID 102766189
2-(7-chloroindol-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 103474550
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
7-chloro-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 103475124
4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid
CID 102670056
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid (CID 103474202) is 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3cccc(Cl)c32)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid?
The InChIKey is FQTOUAMWVBVJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO2/c17-13-8-11(16(20)21)4-5-12(13)9-19-7-6-10-2-1-3-14(18)15(10)19/h1-8H,9H2,(H,20,21).
What are the key properties of 3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid?
3-bromo-4-[(7-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-[(7-chloroindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 103474202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).