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

C32H28N2O3 — CID 52940476

IUPAC4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(23-8-4-3-5-9-23)33-31(35)26-16-17-30-25(20-26)18-19-34(30)21-27-10-6-7-11-28(27)22-12-14-24(15-13-22)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)/t29-/m0/s1
InChIKeyONKNVTVXRZIDCU-LJAQVGFWSA-N
MW488.59 g/mol
LogP6.94
Rot. Bonds8

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

4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 52940476) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID52940476
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(23-8-4-3-5-9-23)33-31(35)26-16-17-30-25(20-26)18-19-34(30)21-27-10-6-7-11-28(27)22-12-14-24(15-13-22)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)/t29-/m0/s1
InChIKeyONKNVTVXRZIDCU-LJAQVGFWSA-N
XLogP6.94
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 52940476) is 4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccccc1.
What is the InChIKey of 4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ONKNVTVXRZIDCU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-2-29(23-8-4-3-5-9-23)33-31(35)26-16-17-30-25(20-26)18-19-34(30)21-27-10-6-7-11-28(27)22-12-14-24(15-13-22)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)/t29-/m0/s1.
What are the key properties of 4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
4-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 488.59 g/mol, XLogP of 6.94, 8 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-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 52940476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).