3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

C32H30N6O4 — CID 57160182

About 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 57160182) has the molecular formula C32H30N6O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• PubChem CID: 57160182
• Molecular Formula: C32H30N6O4
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.23
• IUPAC Name: 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• SMILES: CCc1ncc(-c2ccc(/N=C(\c3ccc(CCN4CCCC4=O)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)[nH]1
• InChI: InChI=1S/C32H30N6O4/c1-2-28-33-19-27(35-28)21-9-11-23(12-10-21)34-31(30-25-18-24(38(41)42)13-14-26(25)36-32(30)40)22-7-5-20(6-8-22)15-17-37-16-3-4-29(37)39/h5-14,18-19,30H,2-4,15-17H2,1H3,(H,33,35)(H,36,40)/b34-31+
• InChIKey: RLJOSGPMFACQIY-WUVHBKSUSA-N
• XLogP: 5.57
• TPSA: 133.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The IUPAC name of 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (CID 57160182) is 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is CCc1ncc(-c2ccc(/N=C(\c3ccc(CCN4CCCC4=O)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)[nH]1.

What is the InChIKey of 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The InChIKey is RLJOSGPMFACQIY-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-2-28-33-19-27(35-28)21-9-11-23(12-10-21)34-31(30-25-18-24(38(41)42)13-14-26(25)36-32(30)40)22-7-5-20(6-8-22)15-17-37-16-3-4-29(37)39/h5-14,18-19,30H,2-4,15-17H2,1H3,(H,33,35)(H,36,40)/b34-31+.

What are the key properties of 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 562.63 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 57160182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).