3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C31H27N3O3 — CID 135704666

About 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135704666) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
• PubChem CID: 135704666
• Molecular Formula: C31H27N3O3
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.21
• IUPAC Name: 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
• SMILES: COc1cc(/C=N\NC(=O)CCn2c(-c3ccccc3)c(-c3ccccc3)c3ccccc32)ccc1O
• InChI: InChI=1S/C31H27N3O3/c1-37-28-20-22(16-17-27(28)35)21-32-33-29(36)18-19-34-26-15-9-8-14-25(26)30(23-10-4-2-5-11-23)31(34)24-12-6-3-7-13-24/h2-17,20-21,35H,18-19H2,1H3,(H,33,36)/b32-21-
• InChIKey: LGKRJMLZHPDOCO-QXPFVDMISA-N
• XLogP: 6.23
• TPSA: 75.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?

The IUPAC name of 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135704666) is 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

What is the SMILES notation for 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?

The canonical SMILES for 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N\NC(=O)CCn2c(-c3ccccc3)c(-c3ccccc3)c3ccccc32)ccc1O.

What is the InChIKey of 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?

The InChIKey is LGKRJMLZHPDOCO-QXPFVDMISA-N. The full InChI is InChI=1S/C31H27N3O3/c1-37-28-20-22(16-17-27(28)35)21-32-33-29(36)18-19-34-26-15-9-8-14-25(26)30(23-10-4-2-5-11-23)31(34)24-12-6-3-7-13-24/h2-17,20-21,35H,18-19H2,1H3,(H,33,36)/b32-21-.

What are the key properties of 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?

3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 489.58 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135704666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).