2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid

C17H14BrNO2 — CID 28599779

IUPAC2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cccc(Br)c2)c2ccccc12
InChIInChI=1S/C17H14BrNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKeyTVQBZADFGDWGDI-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.08
Rot. Bonds4

About 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid

2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid (PubChem CID 28599779) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
PubChem CID28599779
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cccc(Br)c2)c2ccccc12
InChIInChI=1S/C17H14BrNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKeyTVQBZADFGDWGDI-UHFFFAOYSA-N
XLogP4.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716
2-[1-[(3-bromophenyl)methyl]indol-3-yl]-N-propan-2-yl-N-(pyridin-4-ylmethyl)acetamide
CID 10116426
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
2-[1-(furan-3-ylmethyl)indol-3-yl]acetic acid
CID 83171441
3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 43825874
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
N-[(3-bromophenyl)methyl]-3-(1-ethylindol-3-yl)propanamide
CID 20899803
2-(1-benzylindol-3-yl)ethanol
CID 13134935
1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone
CID 12004832

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid (CID 28599779) is 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2cccc(Br)c2)c2ccccc12.
What is the InChIKey of 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is TVQBZADFGDWGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21).
What are the key properties of 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid?
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 28599779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).