N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

C25H24N5O3P — CID 5051120

About N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 5051120) has the molecular formula C25H24N5O3P and a molecular weight of 473.47 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

• Compound Name: N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
• PubChem CID: 5051120
• Molecular Formula: C25H24N5O3P
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.16
• IUPAC Name: N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
• SMILES: CN1C(=C2C=NN(c3ccccc3)P2(=O)Nc2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C25H24N5O3P/c1-25(2)21-11-7-8-12-22(21)28(3)24(25)23-17-26-29(19-9-5-4-6-10-19)34(23,33)27-18-13-15-20(16-14-18)30(31)32/h4-17H,1-3H3,(H,27,33)
• InChIKey: UNKVVKOHVFNAMB-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The IUPAC name of N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 5051120) is N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

What is the SMILES notation for N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The canonical SMILES for N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CN1C(=C2C=NN(c3ccccc3)P2(=O)Nc2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21.

What is the InChIKey of N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The InChIKey is UNKVVKOHVFNAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N5O3P/c1-25(2)21-11-7-8-12-22(21)28(3)24(25)23-17-26-29(19-9-5-4-6-10-19)34(23,33)27-18-13-15-20(16-14-18)30(31)32/h4-17H,1-3H3,(H,27,33).

What are the key properties of N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 473.47 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 5051120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).