1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea

C36H36N6O5 — CID 91035542

About 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea

1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea (PubChem CID 91035542) has the molecular formula C36H36N6O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
• PubChem CID: 91035542
• Molecular Formula: C36H36N6O5
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.27
• IUPAC Name: 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
• SMILES: COc1cc(NC(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(N4CCN(C)CC4)cc3)c2)cc(OC)c1
• InChI: InChI=1S/C36H36N6O5/c1-41-13-15-42(16-14-41)28-10-8-25(9-11-28)37-22-32-31-12-7-24(18-33(31)40-35(32)44)34(43)23-5-4-6-26(17-23)38-36(45)39-27-19-29(46-2)21-30(20-27)47-3/h4-12,17-22,32H,13-16H2,1-3H3,(H,40,44)(H2,38,39,45)/b37-22+
• InChIKey: FJJZGORYAKBTDK-SEBMTOOBSA-N
• XLogP: 5.77
• TPSA: 124.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea?

The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea (CID 91035542) is 1-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea?

The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea is COc1cc(NC(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(N4CCN(C)CC4)cc3)c2)cc(OC)c1.

What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea?

The InChIKey is FJJZGORYAKBTDK-SEBMTOOBSA-N. The full InChI is InChI=1S/C36H36N6O5/c1-41-13-15-42(16-14-41)28-10-8-25(9-11-28)37-22-32-31-12-7-24(18-33(31)40-35(32)44)34(43)23-5-4-6-26(17-23)38-36(45)39-27-19-29(46-2)21-30(20-27)47-3/h4-12,17-22,32H,13-16H2,1-3H3,(H,40,44)(H2,38,39,45)/b37-22+.

What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea?

1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea has a molecular weight of 632.72 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea is sourced from PubChem (CID 91035542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).