3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one

C31H37N3O3 — CID 91464284

About 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one

3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one (PubChem CID 91464284) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
• PubChem CID: 91464284
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
• SMILES: CCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(CCN(CC)CC)cc1)c1ccccc1)C(=O)N2
• InChI: InChI=1S/C31H37N3O3/c1-5-34(6-2)19-18-22-14-16-24(17-15-22)32-30(23-12-10-9-11-13-23)29-25-20-27(36-7-3)28(37-8-4)21-26(25)33-31(29)35/h9-17,20-21,29H,5-8,18-19H2,1-4H3,(H,33,35)/b32-30+
• InChIKey: RRAFISLKBVWISZ-NHQGMKOOSA-N
• XLogP: 6.22
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.22
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-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one?

The IUPAC name of 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one (CID 91464284) is 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one.

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

The canonical SMILES for 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one is CCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(CCN(CC)CC)cc1)c1ccccc1)C(=O)N2.

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

The InChIKey is RRAFISLKBVWISZ-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-5-34(6-2)19-18-22-14-16-24(17-15-22)32-30(23-12-10-9-11-13-23)29-25-20-27(36-7-3)28(37-8-4)21-26(25)33-31(29)35/h9-17,20-21,29H,5-8,18-19H2,1-4H3,(H,33,35)/b32-30+.

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

3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one has a molecular weight of 499.66 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 91464284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).