(3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one

C33H32N4O3 — CID 126205074

About (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one

(3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one (PubChem CID 126205074) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
• PubChem CID: 126205074
• Molecular Formula: C33H32N4O3
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.25
• IUPAC Name: (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
• SMILES: Cc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H32N4O3/c1-22-19-24(20-29-28-15-9-10-16-31(28)36(33(29)38)26-13-7-4-8-14-26)23(2)35(22)27-17-18-30(32(21-27)37(39)40)34-25-11-5-3-6-12-25/h4,7-10,13-21,25,34H,3,5-6,11-12H2,1-2H3/b29-20+
• InChIKey: FXWGAZNCUKZVNF-ZTKZIYFRSA-N
• XLogP: 7.97
• TPSA: 80.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?

The IUPAC name of (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one (CID 126205074) is (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one.

What is the SMILES notation for (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?

The canonical SMILES for (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one is Cc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?

The InChIKey is FXWGAZNCUKZVNF-ZTKZIYFRSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-22-19-24(20-29-28-15-9-10-16-31(28)36(33(29)38)26-13-7-4-8-14-26)23(2)35(22)27-17-18-30(32(21-27)37(39)40)34-25-11-5-3-6-12-25/h4,7-10,13-21,25,34H,3,5-6,11-12H2,1-2H3/b29-20+.

What are the key properties of (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?

(3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one has a molecular weight of 532.64 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one is sourced from PubChem (CID 126205074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).