3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one

C33H33N3O3 — CID 91331682

About 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one

3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one (PubChem CID 91331682) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
• PubChem CID: 91331682
• Molecular Formula: C33H33N3O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.25
• IUPAC Name: 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
• SMILES: CCN(Cc1ccccc1)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OC)c(OC)cc32)cc1
• InChI: InChI=1S/C33H33N3O3/c1-4-36(21-23-11-7-5-8-12-23)22-24-15-17-26(18-16-24)34-32(25-13-9-6-10-14-25)31-27-19-29(38-2)30(39-3)20-28(27)35-33(31)37/h5-20,31H,4,21-22H2,1-3H3,(H,35,37)/b34-32+
• InChIKey: UDVLCNKSUKKWFW-NWBJSICCSA-N
• XLogP: 6.58
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one?

The IUPAC name of 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one (CID 91331682) is 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one is CCN(Cc1ccccc1)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OC)c(OC)cc32)cc1.

What is the InChIKey of 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one?

The InChIKey is UDVLCNKSUKKWFW-NWBJSICCSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-4-36(21-23-11-7-5-8-12-23)22-24-15-17-26(18-16-24)34-32(25-13-9-6-10-14-25)31-27-19-29(38-2)30(39-3)20-28(27)35-33(31)37/h5-20,31H,4,21-22H2,1-3H3,(H,35,37)/b34-32+.

What are the key properties of 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one?

3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one has a molecular weight of 519.65 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 91331682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).