methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C30H34N4O3 — CID 91615607

About methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91615607) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91615607
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN(C)CCCN(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C30H34N4O3/c1-33(2)17-8-18-34(3)20-21-11-14-24(15-12-21)31-28(22-9-6-5-7-10-22)27-25-16-13-23(30(36)37-4)19-26(25)32-29(27)35/h5-7,9-16,19,27H,8,17-18,20H2,1-4H3,(H,32,35)/b31-28+
• InChIKey: OWGDNSBVZFBFQH-CCFHIKDMSA-N
• XLogP: 4.71
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91615607) is methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN(C)CCCN(C)C)cc1)c1ccccc1.

What is the InChIKey of methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is OWGDNSBVZFBFQH-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-33(2)17-8-18-34(3)20-21-11-14-24(15-12-21)31-28(22-9-6-5-7-10-22)27-25-16-13-23(30(36)37-4)19-26(25)32-29(27)35/h5-7,9-16,19,27H,8,17-18,20H2,1-4H3,(H,32,35)/b31-28+.

What are the key properties of methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91615607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).