2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid

C23H18BrNO2 — CID 25106855

IUPAC2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(Br)cc12
InChIInChI=1S/C23H18BrNO2/c24-20-10-11-22-21(13-20)19(12-23(26)27)15-25(22)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,13,15H,12,14H2,(H,26,27)
InChIKeyDFUKZMWEBFAUJP-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.75
Rot. Bonds5

About 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid

2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid (PubChem CID 25106855) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
PubChem CID25106855
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Name2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(Br)cc12
InChIInChI=1S/C23H18BrNO2/c24-20-10-11-22-21(13-20)19(12-23(26)27)15-25(22)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,13,15H,12,14H2,(H,26,27)
InChIKeyDFUKZMWEBFAUJP-UHFFFAOYSA-N
XLogP5.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid (CID 25106855) is 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(Br)cc12.
What is the InChIKey of 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is DFUKZMWEBFAUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO2/c24-20-10-11-22-21(13-20)19(12-23(26)27)15-25(22)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,13,15H,12,14H2,(H,26,27).
What are the key properties of 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid?
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 420.31 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 25106855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).