2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide

C33H33N7O3 — CID 91424261

About 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide

2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide (PubChem CID 91424261) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 91424261
• Molecular Formula: C33H33N7O3
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.26
• IUPAC Name: 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(N4CCN(C)CC4)cc3)c2)n(C)n1
• InChI: InChI=1S/C33H33N7O3/c1-21-17-30(39(3)37-21)33(43)35-25-6-4-5-22(18-25)31(41)23-7-12-27-28(32(42)36-29(27)19-23)20-34-24-8-10-26(11-9-24)40-15-13-38(2)14-16-40/h4-12,17-20,28H,13-16H2,1-3H3,(H,35,43)(H,36,42)/b34-20+
• InChIKey: FXZGJHGQSXMKHQ-QXUDOOCXSA-N
• XLogP: 4.40
• TPSA: 111.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide (CID 91424261) is 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(N4CCN(C)CC4)cc3)c2)n(C)n1.

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

The InChIKey is FXZGJHGQSXMKHQ-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H33N7O3/c1-21-17-30(39(3)37-21)33(43)35-25-6-4-5-22(18-25)31(41)23-7-12-27-28(32(42)36-29(27)19-23)20-34-24-8-10-26(11-9-24)40-15-13-38(2)14-16-40/h4-12,17-20,28H,13-16H2,1-3H3,(H,35,43)(H,36,42)/b34-20+.

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

2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 91424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).