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

C35H38N6O3 — CID 152762080

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

2-tert-butyl-N-[4-[[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 152762080) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-[[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[4-[[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 152762080
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• IUPAC Name: 2-tert-butyl-N-[4-[[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(/C=N/c5ccc(N6CCOCC6)cc5)c4c3)cc2)n(C(C)(C)C)n1
• InChI: InChI=1S/C35H38N6O3/c1-23-19-32(41(39-23)35(2,3)4)34(43)37-27-8-5-24(6-9-27)20-25-7-14-31-29(21-25)30(33(42)38-31)22-36-26-10-12-28(13-11-26)40-15-17-44-18-16-40/h5-14,19,21-22,38,42H,15-18,20H2,1-4H3,(H,37,43)/b36-22+
• InChIKey: QCNJAAVQPGBJEB-HPNXWYHWSA-N
• XLogP: 6.56
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	6.56
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-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-tert-butyl-N-[4-[[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 152762080) is 2-tert-butyl-N-[4-[[2-hydroxy-3-[(4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[4-[[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(/C=N/c5ccc(N6CCOCC6)cc5)c4c3)cc2)n(C(C)(C)C)n1.

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

The InChIKey is QCNJAAVQPGBJEB-HPNXWYHWSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-23-19-32(41(39-23)35(2,3)4)34(43)37-27-8-5-24(6-9-27)20-25-7-14-31-29(21-25)30(33(42)38-31)22-36-26-10-12-28(13-11-26)40-15-17-44-18-16-40/h5-14,19,21-22,38,42H,15-18,20H2,1-4H3,(H,37,43)/b36-22+.

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

2-tert-butyl-N-[4-[[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 6.56, 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-morpholin-4-ylphenyl)iminomethyl]-1H-indol-5-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 152762080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).