3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide

C34H33N3O4 — CID 46299432

About 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide

3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide (PubChem CID 46299432) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
• PubChem CID: 46299432
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
• SMILES: COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)ccc21
• InChI: InChI=1S/C34H33N3O4/c1-23-15-16-28-27(19-23)33(24-11-7-5-8-12-24)34(25-13-9-6-10-14-25)37(28)18-17-32(38)36-35-22-26-20-30(40-3)31(41-4)21-29(26)39-2/h5-16,19-22H,17-18H2,1-4H3,(H,36,38)/b35-22+
• InChIKey: JBPOLONIBTYZTR-FADJLKOXSA-N
• XLogP: 6.85
• TPSA: 74.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?

The IUPAC name of 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide (CID 46299432) is 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide.

What is the SMILES notation for 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?

The canonical SMILES for 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide is COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)ccc21.

What is the InChIKey of 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?

The InChIKey is JBPOLONIBTYZTR-FADJLKOXSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-23-15-16-28-27(19-23)33(24-11-7-5-8-12-24)34(25-13-9-6-10-14-25)37(28)18-17-32(38)36-35-22-26-20-30(40-3)31(41-4)21-29(26)39-2/h5-16,19-22H,17-18H2,1-4H3,(H,36,38)/b35-22+.

What are the key properties of 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?

3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 547.66 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-2,3-diphenylindol-1-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 46299432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).