3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C32H28N2O3 — CID 52940483

IUPAC3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCC[C@@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(22-9-4-3-5-10-22)33-31(35)25-15-16-30-24(20-25)17-18-34(30)21-27-11-6-7-14-28(27)23-12-8-13-26(19-23)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)/t29-/m1/s1
InChIKeyNICJNANYSZSYDZ-GDLZYMKVSA-N
MW488.59 g/mol
LogP6.94
Rot. Bonds8

About 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 52940483) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID52940483
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCC[C@@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(22-9-4-3-5-10-22)33-31(35)25-15-16-30-24(20-25)17-18-34(30)21-27-11-6-7-14-28(27)23-12-8-13-26(19-23)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)/t29-/m1/s1
InChIKeyNICJNANYSZSYDZ-GDLZYMKVSA-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 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 52940483) is 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CC[C@@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccccc1.
What is the InChIKey of 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is NICJNANYSZSYDZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-2-29(22-9-4-3-5-10-22)33-31(35)25-15-16-30-24(20-25)17-18-34(30)21-27-11-6-7-14-28(27)23-12-8-13-26(19-23)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)/t29-/m1/s1.
What are the key properties of 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
3-[2-[[5-[[(1R)-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 3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 52940483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).