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

C36H39N7O3 — CID 160764100

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

2-tert-butyl-N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 160764100) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]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-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 160764100
• Molecular Formula: C36H39N7O3
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.31
• IUPAC Name: 2-tert-butyl-N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc(C(=O)c3ccc4[nH]c(O)c(/C=N/c5ccc(N6CCN(C)CC6)cc5)c4c3)cc2)n(C(C)(C)C)n1
• InChI: InChI=1S/C36H39N7O3/c1-23-20-32(43(40-23)36(2,3)4)35(46)38-27-9-6-24(7-10-27)33(44)25-8-15-31-29(21-25)30(34(45)39-31)22-37-26-11-13-28(14-12-26)42-18-16-41(5)17-19-42/h6-15,20-22,39,45H,16-19H2,1-5H3,(H,38,46)/b37-22+
• InChIKey: XMVVCRYPJSFVPM-SEBMTOOBSA-N
• XLogP: 6.12
• TPSA: 118.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	6.12
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 2-tert-butyl-N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]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-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 160764100) is 2-tert-butyl-N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]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-indole-5-carbonyl]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-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(C(=O)c3ccc4[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-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is XMVVCRYPJSFVPM-SEBMTOOBSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-23-20-32(43(40-23)36(2,3)4)35(46)38-27-9-6-24(7-10-27)33(44)25-8-15-31-29(21-25)30(34(45)39-31)22-37-26-11-13-28(14-12-26)42-18-16-41(5)17-19-42/h6-15,20-22,39,45H,16-19H2,1-5H3,(H,38,46)/b37-22+.

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

2-tert-butyl-N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 617.75 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160764100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).