2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C30H27N5O5 — CID 91497616

About 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 91497616) has the molecular formula C30H27N5O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 91497616
• Molecular Formula: C30H27N5O5
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1ccc(C(=O)c2ccc3c(c2)C(/C=N/c2ccc(OC)c(O)c2)C(=O)N3)cc1
• InChI: InChI=1S/C30H27N5O5/c1-4-35-25(13-17(2)34-35)30(39)32-20-8-5-18(6-9-20)28(37)19-7-11-24-22(14-19)23(29(38)33-24)16-31-21-10-12-27(40-3)26(36)15-21/h5-16,23,36H,4H2,1-3H3,(H,32,39)(H,33,38)/b31-16+
• InChIKey: SZYXTEQJUQDTHV-WCMJOSRZSA-N
• XLogP: 4.85
• TPSA: 134.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
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-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 91497616) is 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1ccc(C(=O)c2ccc3c(c2)C(/C=N/c2ccc(OC)c(O)c2)C(=O)N3)cc1.

What is the InChIKey of 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is SZYXTEQJUQDTHV-WCMJOSRZSA-N. The full InChI is InChI=1S/C30H27N5O5/c1-4-35-25(13-17(2)34-35)30(39)32-20-8-5-18(6-9-20)28(37)19-7-11-24-22(14-19)23(29(38)33-24)16-31-21-10-12-27(40-3)26(36)15-21/h5-16,23,36H,4H2,1-3H3,(H,32,39)(H,33,38)/b31-16+.

What are the key properties of 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 91497616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).