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

C36H36N2O3 — CID 71074661

IUPAC2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C36H36N2O3/c1-23-24(2)38(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(40)41)33-19-16-28(20-32(23)33)34(39)37-21-25-12-17-29(18-13-25)36(3,4)5/h6-20H,21-22H2,1-5H3,(H,37,39)(H,40,41)
InChIKeyXFBNSOFEWINXAL-UHFFFAOYSA-N
MW544.70 g/mol
LogP7.90
Rot. Bonds7

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

2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074661) has the molecular formula C36H36N2O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074661
Molecular FormulaC36H36N2O3
Molecular Weight544.70 g/mol
Exact Mass544.27
IUPAC Name2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C36H36N2O3/c1-23-24(2)38(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(40)41)33-19-16-28(20-32(23)33)34(39)37-21-25-12-17-29(18-13-25)36(3,4)5/h6-20H,21-22H2,1-5H3,(H,37,39)(H,40,41)
InChIKeyXFBNSOFEWINXAL-UHFFFAOYSA-N
XLogP7.90
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074661) is 2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XFBNSOFEWINXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O3/c1-23-24(2)38(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(40)41)33-19-16-28(20-32(23)33)34(39)37-21-25-12-17-29(18-13-25)36(3,4)5/h6-20H,21-22H2,1-5H3,(H,37,39)(H,40,41).
What are the key properties of 2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 544.70 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).