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

C32H30N6O3S — CID 90882261

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

2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 90882261) has the molecular formula C32H30N6O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 90882261
• Molecular Formula: C32H30N6O3S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(N4CCN(C)CC4)cc3)c2)cs1
• InChI: InChI=1S/C32H30N6O3S/c1-20-34-29(19-42-20)32(41)35-24-5-3-4-21(16-24)30(39)22-6-11-26-27(31(40)36-28(26)17-22)18-33-23-7-9-25(10-8-23)38-14-12-37(2)13-15-38/h3-11,16-19,27H,12-15H2,1-2H3,(H,35,41)(H,36,40)/b33-18+
• InChIKey: JVVCWBPIHVJEMW-DPNNOFEESA-N
• XLogP: 5.12
• TPSA: 107.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	5.12
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-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide (CID 90882261) is 2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(N4CCN(C)CC4)cc3)c2)cs1.

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

The InChIKey is JVVCWBPIHVJEMW-DPNNOFEESA-N. The full InChI is InChI=1S/C32H30N6O3S/c1-20-34-29(19-42-20)32(41)35-24-5-3-4-21(16-24)30(39)22-6-11-26-27(31(40)36-28(26)17-22)18-33-23-7-9-25(10-8-23)38-14-12-37(2)13-15-38/h3-11,16-19,27H,12-15H2,1-2H3,(H,35,41)(H,36,40)/b33-18+.

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

2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90882261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).