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

C31H25BrN2O3 — CID 52921710

IUPAC2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C31H25BrN2O3/c1-20(22-10-13-26(32)14-11-22)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-21-6-8-23(9-7-21)27-4-2-3-5-28(27)31(36)37/h2-18,20H,19H2,1H3,(H,33,35)(H,36,37)/t20-/m0/s1
InChIKeyASUNKSTYSUPMAS-FQEVSTJZSA-N
MW553.46 g/mol
LogP7.31
Rot. Bonds7

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

2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 52921710) has the molecular formula C31H25BrN2O3 and a molecular weight of 553.46 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID52921710
Molecular FormulaC31H25BrN2O3
Molecular Weight553.46 g/mol
Exact Mass552.10
IUPAC Name2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C31H25BrN2O3/c1-20(22-10-13-26(32)14-11-22)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-21-6-8-23(9-7-21)27-4-2-3-5-28(27)31(36)37/h2-18,20H,19H2,1H3,(H,33,35)(H,36,37)/t20-/m0/s1
InChIKeyASUNKSTYSUPMAS-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 52921710) is 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ASUNKSTYSUPMAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H25BrN2O3/c1-20(22-10-13-26(32)14-11-22)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-21-6-8-23(9-7-21)27-4-2-3-5-28(27)31(36)37/h2-18,20H,19H2,1H3,(H,33,35)(H,36,37)/t20-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[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 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 52921710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).