2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C34H32N2O5 — CID 71074805

IUPAC2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1OC
InChIInChI=1S/C34H32N2O5/c1-21-22(2)36(20-23-9-12-25(13-10-23)27-7-5-6-8-28(27)34(38)39)30-15-14-26(18-29(21)30)33(37)35-19-24-11-16-31(40-3)32(17-24)41-4/h5-18H,19-20H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyDCVFFTXZUQINPM-UHFFFAOYSA-N
MW548.64 g/mol
LogP6.62
Rot. Bonds9

About 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074805) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074805
Molecular FormulaC34H32N2O5
Molecular Weight548.64 g/mol
Exact Mass548.23
IUPAC Name2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1OC
InChIInChI=1S/C34H32N2O5/c1-21-22(2)36(20-23-9-12-25(13-10-23)27-7-5-6-8-28(27)34(38)39)30-15-14-26(18-29(21)30)33(37)35-19-24-11-16-31(40-3)32(17-24)41-4/h5-18H,19-20H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyDCVFFTXZUQINPM-UHFFFAOYSA-N
XLogP6.62
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074805) is 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1OC.
What is the InChIKey of 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DCVFFTXZUQINPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-21-22(2)36(20-23-9-12-25(13-10-23)27-7-5-6-8-28(27)34(38)39)30-15-14-26(18-29(21)30)33(37)35-19-24-11-16-31(40-3)32(17-24)41-4/h5-18H,19-20H2,1-4H3,(H,35,37)(H,38,39).
What are the key properties of 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 548.64 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).