1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea

C35H34N6O4 — CID 91011212

About 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea

1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea (PubChem CID 91011212) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
• PubChem CID: 91011212
• Molecular Formula: C35H34N6O4
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.26
• IUPAC Name: 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
• SMILES: COc1cccc(NC(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(N4CCN(C)CC4)cc3)c2)c1
• InChI: InChI=1S/C35H34N6O4/c1-40-15-17-41(18-16-40)28-12-10-25(11-13-28)36-22-31-30-14-9-24(20-32(30)39-34(31)43)33(42)23-5-3-6-26(19-23)37-35(44)38-27-7-4-8-29(21-27)45-2/h3-14,19-22,31H,15-18H2,1-2H3,(H,39,43)(H2,37,38,44)/b36-22+
• InChIKey: NJICCZBXHXLVBJ-HPNXWYHWSA-N
• XLogP: 5.76
• TPSA: 115.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea?

The IUPAC name of 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea (CID 91011212) is 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea.

What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea?

The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea is COc1cccc(NC(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(N4CCN(C)CC4)cc3)c2)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea?

The InChIKey is NJICCZBXHXLVBJ-HPNXWYHWSA-N. The full InChI is InChI=1S/C35H34N6O4/c1-40-15-17-41(18-16-40)28-12-10-25(11-13-28)36-22-31-30-14-9-24(20-32(30)39-34(31)43)33(42)23-5-3-6-26(19-23)37-35(44)38-27-7-4-8-29(21-27)45-2/h3-14,19-22,31H,15-18H2,1-2H3,(H,39,43)(H2,37,38,44)/b36-22+.

What are the key properties of 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea?

1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea has a molecular weight of 602.70 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea is sourced from PubChem (CID 91011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).