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

C34H30N2O5 — CID 71075469

IUPAC2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C34H30N2O5/c1-21-22(2)36(20-24-10-12-25(13-11-24)28-6-4-5-7-29(28)33(38)39)31-17-16-27(18-30(21)31)32(37)35-19-23-8-14-26(15-9-23)34(40)41-3/h4-18H,19-20H2,1-3H3,(H,35,37)(H,38,39)
InChIKeyJKEOQQHYKJOZQG-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.39
Rot. Bonds8

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

2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71075469) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71075469
Molecular FormulaC34H30N2O5
Molecular Weight546.62 g/mol
Exact Mass546.22
IUPAC Name2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C34H30N2O5/c1-21-22(2)36(20-24-10-12-25(13-11-24)28-6-4-5-7-29(28)33(38)39)31-17-16-27(18-30(21)31)32(37)35-19-23-8-14-26(15-9-23)34(40)41-3/h4-18H,19-20H2,1-3H3,(H,35,37)(H,38,39)
InChIKeyJKEOQQHYKJOZQG-UHFFFAOYSA-N
XLogP6.39
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.39
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-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71075469) is 2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is JKEOQQHYKJOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-21-22(2)36(20-24-10-12-25(13-11-24)28-6-4-5-7-29(28)33(38)39)31-17-16-27(18-30(21)31)32(37)35-19-23-8-14-26(15-9-23)34(40)41-3/h4-18H,19-20H2,1-3H3,(H,35,37)(H,38,39).
What are the key properties of 2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 546.62 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71075469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).