2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C29H25N5O4 — CID 91615081

About 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 91615081) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 91615081
• Molecular Formula: C29H25N5O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(c2)C(/C=N/c2cccc(O)c2)C(=O)N3)c1
• InChI: InChI=1S/C29H25N5O4/c1-3-34-26(12-17(2)33-34)29(38)31-21-8-4-6-18(13-21)27(36)19-10-11-25-23(14-19)24(28(37)32-25)16-30-20-7-5-9-22(35)15-20/h4-16,24,35H,3H2,1-2H3,(H,31,38)(H,32,37)/b30-16+
• InChIKey: BVCLUCYJXSCURS-OKCVXOCRSA-N
• XLogP: 4.84
• TPSA: 125.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 91615081) is 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(c2)C(/C=N/c2cccc(O)c2)C(=O)N3)c1.

What is the InChIKey of 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is BVCLUCYJXSCURS-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-3-34-26(12-17(2)33-34)29(38)31-21-8-4-6-18(13-21)27(36)19-10-11-25-23(14-19)24(28(37)32-25)16-30-20-7-5-9-22(35)15-20/h4-16,24,35H,3H2,1-2H3,(H,31,38)(H,32,37)/b30-16+.

What are the key properties of 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[3-[3-[(3-hydroxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 91615081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).