(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one

C31H28N4O3 — CID 126202137

About (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one

(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one (PubChem CID 126202137) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
• PubChem CID: 126202137
• Molecular Formula: C31H28N4O3
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.22
• IUPAC Name: (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
• SMILES: Cc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H28N4O3/c1-21-18-23(19-27-26-12-6-7-13-28(26)34(31(27)36)24-10-4-3-5-11-24)22(2)33(21)25-14-15-29(30(20-25)35(37)38)32-16-8-9-17-32/h3-7,10-15,18-20H,8-9,16-17H2,1-2H3/b27-19+
• InChIKey: SIJXAZKHPZXHTH-ZXVVBBHZSA-N
• XLogP: 6.82
• TPSA: 71.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one?

The IUPAC name of (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one (CID 126202137) is (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one.

What is the SMILES notation for (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one?

The canonical SMILES for (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one is Cc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one?

The InChIKey is SIJXAZKHPZXHTH-ZXVVBBHZSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-21-18-23(19-27-26-12-6-7-13-28(26)34(31(27)36)24-10-4-3-5-11-24)22(2)33(21)25-14-15-29(30(20-25)35(37)38)32-16-8-9-17-32/h3-7,10-15,18-20H,8-9,16-17H2,1-2H3/b27-19+.

What are the key properties of (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one?

(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one has a molecular weight of 504.59 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one is sourced from PubChem (CID 126202137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).