(3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one

C25H22N6O6 — CID 136747958

About (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one

(3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one (PubChem CID 136747958) has the molecular formula C25H22N6O6 and a molecular weight of 502.49 g/mol. Its IUPAC name is (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one
• PubChem CID: 136747958
• Molecular Formula: C25H22N6O6
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.16
• IUPAC Name: (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one
• SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/N=C\C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C25H22N6O6/c32-25-23(21-14-20(31(35)36)6-7-22(21)27-25)28-26-15-18-5-4-17(24(18)29-8-10-37-11-9-29)12-16-2-1-3-19(13-16)30(33)34/h1-3,6-7,12-15H,4-5,8-11H2,(H,27,28,32)/b17-12+,26-15-
• InChIKey: FDUFWGOURFNDIM-IQDFEJNRSA-N
• XLogP: 3.69
• TPSA: 152.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'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 (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one?

The IUPAC name of (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one (CID 136747958) is (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/N=C\C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1.

What is the InChIKey of (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one?

The InChIKey is FDUFWGOURFNDIM-IQDFEJNRSA-N. The full InChI is InChI=1S/C25H22N6O6/c32-25-23(21-14-20(31(35)36)6-7-22(21)27-25)28-26-15-18-5-4-17(24(18)29-8-10-37-11-9-29)12-16-2-1-3-19(13-16)30(33)34/h1-3,6-7,12-15H,4-5,8-11H2,(H,27,28,32)/b17-12+,26-15-.

What are the key properties of (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one?

(3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one has a molecular weight of 502.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 136747958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).