4-[(5-bromoindol-1-yl)methyl]benzoic acid

C16H12BrNO2 — CID 4576218

IUPAC4-[(5-bromoindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H12BrNO2/c17-14-5-6-15-13(9-14)7-8-18(15)10-11-1-3-12(4-2-11)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyTYFNECYKIVHXFE-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.15
Rot. Bonds3

About 4-[(5-bromoindol-1-yl)methyl]benzoic acid

4-[(5-bromoindol-1-yl)methyl]benzoic acid (PubChem CID 4576218) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(5-bromoindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromoindol-1-yl)methyl]benzoic acid
PubChem CID4576218
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name4-[(5-bromoindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H12BrNO2/c17-14-5-6-15-13(9-14)7-8-18(15)10-11-1-3-12(4-2-11)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyTYFNECYKIVHXFE-UHFFFAOYSA-N
XLogP4.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
5-bromo-1-[(4-ethylphenyl)methyl]indole
CID 116619733
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
5-[(5-bromoindol-1-yl)methyl]furan-3-carboxylic acid
CID 62269393
1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid
CID 104798906
5-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116619662
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041480
5-bromo-1-[(3,5-difluorophenyl)methyl]indole
CID 105409253
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromoindol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-bromoindol-1-yl)methyl]benzoic acid (CID 4576218) is 4-[(5-bromoindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-bromoindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-bromoindol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3cc(Br)ccc32)cc1.
What is the InChIKey of 4-[(5-bromoindol-1-yl)methyl]benzoic acid?
The InChIKey is TYFNECYKIVHXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c17-14-5-6-15-13(9-14)7-8-18(15)10-11-1-3-12(4-2-11)16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 4-[(5-bromoindol-1-yl)methyl]benzoic acid?
4-[(5-bromoindol-1-yl)methyl]benzoic acid has a molecular weight of 330.18 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromoindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 4576218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).