N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

C33H33N7O3 — CID 135441301

About N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 135441301) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• PubChem CID: 135441301
• Molecular Formula: C33H33N7O3
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.26
• IUPAC Name: N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=N/c5ccc(N6CCN(C)CC6)cc5)c(O)[nH]c4c3)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/h4-12,17-20,36,42H,13-16H2,1-3H3,(H,35,43)/b34-20+
• InChIKey: XEVQWMWTSLMCKE-QXUDOOCXSA-N
• XLogP: 4.90
• TPSA: 118.85 Ų
• H-Bond Donors: 3
• 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	4.90
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 N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 135441301) is N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=N/c5ccc(N6CCN(C)CC6)cc5)c(O)[nH]c4c3)c2)n(C)n1.

What is the InChIKey of N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The InChIKey is XEVQWMWTSLMCKE-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/h4-12,17-20,36,42H,13-16H2,1-3H3,(H,35,43)/b34-20+.

What are the key properties of N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 135441301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).