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

C32H31N5O5 — CID 158022388

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

2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158022388) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 158022388
• Molecular Formula: C32H31N5O5
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: COc1ccc(/N=C/c2c(O)[nH]c3ccc(C(=O)c4cccc(NC(=O)c5cc(C)nn5C(C)(C)C)c4)cc23)cc1O
• InChI: InChI=1S/C32H31N5O5/c1-18-13-26(37(36-18)32(2,3)4)31(41)34-22-8-6-7-19(14-22)29(39)20-9-11-25-23(15-20)24(30(40)35-25)17-33-21-10-12-28(42-5)27(38)16-21/h6-17,35,38,40H,1-5H3,(H,34,41)/b33-17+
• InChIKey: CEPYBYMXOGAWRK-ATZGPIRCSA-N
• XLogP: 6.08
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 158022388) is 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is COc1ccc(/N=C/c2c(O)[nH]c3ccc(C(=O)c4cccc(NC(=O)c5cc(C)nn5C(C)(C)C)c4)cc23)cc1O.

What is the InChIKey of 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is CEPYBYMXOGAWRK-ATZGPIRCSA-N. The full InChI is InChI=1S/C32H31N5O5/c1-18-13-26(37(36-18)32(2,3)4)31(41)34-22-8-6-7-19(14-22)29(39)20-9-11-25-23(15-20)24(30(40)35-25)17-33-21-10-12-28(42-5)27(38)16-21/h6-17,35,38,40H,1-5H3,(H,34,41)/b33-17+.

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

2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 6.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[3-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158022388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).