2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C33H30N2O3 — CID 46233001

IUPAC2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C33H30N2O3/c1-3-30(25-9-5-4-6-10-25)34-32(36)26-17-18-31-27(20-26)19-22(2)35(31)21-23-13-15-24(16-14-23)28-11-7-8-12-29(28)33(37)38/h4-20,30H,3,21H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyCAEQBTDFYZGGNT-UHFFFAOYSA-N
MW502.61 g/mol
LogP7.24
Rot. Bonds8

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

2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 46233001) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID46233001
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C33H30N2O3/c1-3-30(25-9-5-4-6-10-25)34-32(36)26-17-18-31-27(20-26)19-22(2)35(31)21-23-13-15-24(16-14-23)28-11-7-8-12-29(28)33(37)38/h4-20,30H,3,21H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyCAEQBTDFYZGGNT-UHFFFAOYSA-N
XLogP7.24
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 46233001) is 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CAEQBTDFYZGGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-3-30(25-9-5-4-6-10-25)34-32(36)26-17-18-31-27(20-26)19-22(2)35(31)21-23-13-15-24(16-14-23)28-11-7-8-12-29(28)33(37)38/h4-20,30H,3,21H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 502.61 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 46233001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).