2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide

C36H41N7O2 — CID 162161132

About 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide

2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 162161132) has the molecular formula C36H41N7O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 162161132
• Molecular Formula: C36H41N7O2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.33
• IUPAC Name: 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(/C=N/c5ccc(N6CCN(C)CC6)cc5)c4c3)cc2)n(C(C)(C)C)n1
• InChI: InChI=1S/C36H41N7O2/c1-24-20-33(43(40-24)36(2,3)4)35(45)38-28-9-6-25(7-10-28)21-26-8-15-32-30(22-26)31(34(44)39-32)23-37-27-11-13-29(14-12-27)42-18-16-41(5)17-19-42/h6-15,20,22-23,39,44H,16-19,21H2,1-5H3,(H,38,45)/b37-23+
• InChIKey: VDTHCNDTKHNELH-GUBAARJWSA-N
• XLogP: 6.48
• TPSA: 101.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
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 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 162161132) is 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(/C=N/c5ccc(N6CCN(C)CC6)cc5)c4c3)cc2)n(C(C)(C)C)n1.

What is the InChIKey of 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is VDTHCNDTKHNELH-GUBAARJWSA-N. The full InChI is InChI=1S/C36H41N7O2/c1-24-20-33(43(40-24)36(2,3)4)35(45)38-28-9-6-25(7-10-28)21-26-8-15-32-30(22-26)31(34(44)39-32)23-37-27-11-13-29(14-12-27)42-18-16-41(5)17-19-42/h6-15,20,22-23,39,44H,16-19,21H2,1-5H3,(H,38,45)/b37-23+.

What are the key properties of 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?

2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 603.77 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[4-[[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162161132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).