2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C34H32N2O3 — CID 46233038

IUPAC2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12
InChIInChI=1S/C34H32N2O3/c1-23-24(2)36(22-26-14-16-27(17-15-26)29-12-6-7-13-30(29)34(38)39)32-19-18-28(21-31(23)32)33(37)35-20-8-11-25-9-4-3-5-10-25/h3-7,9-10,12-19,21H,8,11,20,22H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyCBRDFXWDCHPLBG-UHFFFAOYSA-N
MW516.64 g/mol
LogP7.03
Rot. Bonds9

About 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 46233038) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID46233038
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12
InChIInChI=1S/C34H32N2O3/c1-23-24(2)36(22-26-14-16-27(17-15-26)29-12-6-7-13-30(29)34(38)39)32-19-18-28(21-31(23)32)33(37)35-20-8-11-25-9-4-3-5-10-25/h3-7,9-10,12-19,21H,8,11,20,22H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyCBRDFXWDCHPLBG-UHFFFAOYSA-N
XLogP7.03
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 46233038) is 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CBRDFXWDCHPLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3/c1-23-24(2)36(22-26-14-16-27(17-15-26)29-12-6-7-13-30(29)34(38)39)32-19-18-28(21-31(23)32)33(37)35-20-8-11-25-9-4-3-5-10-25/h3-7,9-10,12-19,21H,8,11,20,22H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 516.64 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-(3-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 46233038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).