(3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

C26H23ClN2O4 — CID 126122985

About (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126122985) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
• PubChem CID: 126122985
• Molecular Formula: C26H23ClN2O4
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.13
• IUPAC Name: (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
• SMILES: CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)c2ccccc21
• InChI: InChI=1S/C26H23ClN2O4/c1-17(2)15-28-24-6-4-3-5-21(24)22(26(28)30)13-19-9-12-25(23(27)14-19)33-16-18-7-10-20(11-8-18)29(31)32/h3-14,17H,15-16H2,1-2H3/b22-13-
• InChIKey: LAVWLLQKTUPVJH-XKZIYDEJSA-N
• XLogP: 6.37
• TPSA: 72.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The IUPAC name of (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (CID 126122985) is (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.

What is the SMILES notation for (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The canonical SMILES for (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)c2ccccc21.

What is the InChIKey of (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

The InChIKey is LAVWLLQKTUPVJH-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-17(2)15-28-24-6-4-3-5-21(24)22(26(28)30)13-19-9-12-25(23(27)14-19)33-16-18-7-10-20(11-8-18)29(31)32/h3-14,17H,15-16H2,1-2H3/b22-13-.

What are the key properties of (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?

(3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 462.93 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126122985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).