2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C32H28N2O3 — CID 51049626

IUPAC2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(ccn2Cc2cccc(-c3ccccc3C(=O)O)c2)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(23-10-4-3-5-11-23)33-31(35)26-15-16-30-25(20-26)17-18-34(30)21-22-9-8-12-24(19-22)27-13-6-7-14-28(27)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)
InChIKeyWMNJUKOUONJXEP-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.94
Rot. Bonds8

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

2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 51049626) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID51049626
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(ccn2Cc2cccc(-c3ccccc3C(=O)O)c2)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(23-10-4-3-5-11-23)33-31(35)26-15-16-30-25(20-26)17-18-34(30)21-22-9-8-12-24(19-22)27-13-6-7-14-28(27)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)
InChIKeyWMNJUKOUONJXEP-UHFFFAOYSA-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 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 51049626) is 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(ccn2Cc2cccc(-c3ccccc3C(=O)O)c2)c1)c1ccccc1.
What is the InChIKey of 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WMNJUKOUONJXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-2-29(23-10-4-3-5-11-23)33-31(35)26-15-16-30-25(20-26)17-18-34(30)21-22-9-8-12-24(19-22)27-13-6-7-14-28(27)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[3-[[5-(1-phenylpropylcarbamoyl)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 2-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 51049626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).