2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide

C34H34N6O3 — CID 91093202

About 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide

2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide (PubChem CID 91093202) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 91093202
• Molecular Formula: C34H34N6O3
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.27
• IUPAC Name: 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(CCN4CCCC4)cc3)c2)n(C)n1
• InChI: InChI=1S/C34H34N6O3/c1-22-18-31(39(2)38-22)34(43)36-27-7-5-6-24(19-27)32(41)25-10-13-28-29(33(42)37-30(28)20-25)21-35-26-11-8-23(9-12-26)14-17-40-15-3-4-16-40/h5-13,18-21,29H,3-4,14-17H2,1-2H3,(H,36,43)(H,37,42)/b35-21+
• InChIKey: WLGAJEIQDMYTOC-XICOUIIWSA-N
• XLogP: 5.29
• TPSA: 108.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide (CID 91093202) is 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(CCN4CCCC4)cc3)c2)n(C)n1.

What is the InChIKey of 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide?

The InChIKey is WLGAJEIQDMYTOC-XICOUIIWSA-N. The full InChI is InChI=1S/C34H34N6O3/c1-22-18-31(39(2)38-22)34(43)36-27-7-5-6-24(19-27)32(41)25-10-13-28-29(33(42)37-30(28)20-25)21-35-26-11-8-23(9-12-26)14-17-40-15-3-4-16-40/h5-13,18-21,29H,3-4,14-17H2,1-2H3,(H,36,43)(H,37,42)/b35-21+.

What are the key properties of 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide?

2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 574.69 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 91093202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).