4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C31H25BrN2O3 — CID 71074760

IUPAC4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C31H25BrN2O3/c1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37/h2-18,20H,19H2,1H3,(H,33,35)(H,36,37)
InChIKeyBXGOPXUBUSOYPY-UHFFFAOYSA-N
MW553.46 g/mol
LogP7.31
Rot. Bonds7

About 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074760) has the molecular formula C31H25BrN2O3 and a molecular weight of 553.46 g/mol. Its IUPAC name is 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074760
Molecular FormulaC31H25BrN2O3
Molecular Weight553.46 g/mol
Exact Mass552.10
IUPAC Name4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C31H25BrN2O3/c1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37/h2-18,20H,19H2,1H3,(H,33,35)(H,36,37)
InChIKeyBXGOPXUBUSOYPY-UHFFFAOYSA-N
XLogP7.31
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.46
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074760) is 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BXGOPXUBUSOYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN2O3/c1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37/h2-18,20H,19H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 553.46 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).