1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide

C32H33N7O2 — CID 90924829

About 1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide

1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 90924829) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 90924829
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: 1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide
• SMILES: CN1CCN(c2ccc(/N=C/C3C(=O)Nc4ccc(Cc5cccc(NC(=O)c6cnn(C)c6)c5)cc43)cc2)CC1
• InChI: InChI=1S/C32H33N7O2/c1-37-12-14-39(15-13-37)27-9-7-25(8-10-27)33-20-29-28-18-23(6-11-30(28)36-32(29)41)16-22-4-3-5-26(17-22)35-31(40)24-19-34-38(2)21-24/h3-11,17-21,29H,12-16H2,1-2H3,(H,35,40)(H,36,41)/b33-20+
• InChIKey: CRBGZNVUYYHGCF-FMFFXOCNSA-N
• XLogP: 4.45
• TPSA: 94.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
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-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide (CID 90924829) is 1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide is CN1CCN(c2ccc(/N=C/C3C(=O)Nc4ccc(Cc5cccc(NC(=O)c6cnn(C)c6)c5)cc43)cc2)CC1.

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

The InChIKey is CRBGZNVUYYHGCF-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-37-12-14-39(15-13-37)27-9-7-25(8-10-27)33-20-29-28-18-23(6-11-30(28)36-32(29)41)16-22-4-3-5-26(17-22)35-31(40)24-19-34-38(2)21-24/h3-11,17-21,29H,12-16H2,1-2H3,(H,35,40)(H,36,41)/b33-20+.

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

1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90924829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).