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

C31H25BrN2O3 — CID 52918343

IUPAC4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](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)/t20-/m0/s1
InChIKeyBXGOPXUBUSOYPY-FQEVSTJZSA-N
MW553.46 g/mol
LogP7.31
Rot. Bonds7

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

4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 52918343) has the molecular formula C31H25BrN2O3 and a molecular weight of 553.46 g/mol. Its IUPAC name is 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID52918343
Molecular FormulaC31H25BrN2O3
Molecular Weight553.46 g/mol
Exact Mass552.10
IUPAC Name4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](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)/t20-/m0/s1
InChIKeyBXGOPXUBUSOYPY-FQEVSTJZSA-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

Analyze 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 52918343) is 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BXGOPXUBUSOYPY-FQEVSTJZSA-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)/t20-/m0/s1.
What are the key properties of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]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-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 52918343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).