1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone

C40H36N2O — CID 89285338

About 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone

1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone (PubChem CID 89285338) has the molecular formula C40H36N2O and a molecular weight of 560.74 g/mol. Its IUPAC name is 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone
• PubChem CID: 89285338
• Molecular Formula: C40H36N2O
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.28
• IUPAC Name: 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone
• SMILES: C=C(NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(C)=O)cc1
• InChI: InChI=1S/C40H36N2O/c1-27-29(3)42(26-31-19-21-32(22-20-31)37-18-12-11-17-36(37)30(4)43)39-24-23-35(25-38(27)39)28(2)41-40(33-13-7-5-8-14-33)34-15-9-6-10-16-34/h5-25,40-41H,2,26H2,1,3-4H3
• InChIKey: NJPWYDOYNOUHFZ-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone?

The IUPAC name of 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone (CID 89285338) is 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone?

The canonical SMILES for 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone is C=C(NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(C)=O)cc1.

What is the InChIKey of 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone?

The InChIKey is NJPWYDOYNOUHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O/c1-27-29(3)42(26-31-19-21-32(22-20-31)37-18-12-11-17-36(37)30(4)43)39-24-23-35(25-38(27)39)28(2)41-40(33-13-7-5-8-14-33)34-15-9-6-10-16-34/h5-25,40-41H,2,26H2,1,3-4H3.

What are the key properties of 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone?

1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone has a molecular weight of 560.74 g/mol, XLogP of 9.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 89285338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).