4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine

C24H29N6O3P — CID 25357609

About 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine

4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine (PubChem CID 25357609) has the molecular formula C24H29N6O3P and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine.

Molecular Properties

• Compound Name: 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
• PubChem CID: 25357609
• Molecular Formula: C24H29N6O3P
• Molecular Weight: 480.51 g/mol
• Exact Mass: 480.20
• IUPAC Name: 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
• SMILES: CN1/C(=C2\C=NN(C)[P@]2(=Nc2cccc([N+](=O)[O-])c2)N2CCOCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C24H29N6O3P/c1-24(2)20-10-5-6-11-21(20)27(3)23(24)22-17-25-28(4)34(22,29-12-14-33-15-13-29)26-18-8-7-9-19(16-18)30(31)32/h5-11,16-17H,12-15H2,1-4H3/b23-22+/t34-/m0/s1
• InChIKey: VPPXDKYTLISBFF-VEJILBAHSA-N
• XLogP: 5.16
• TPSA: 86.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine?

The IUPAC name of 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine (CID 25357609) is 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine.

What is the SMILES notation for 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine?

The canonical SMILES for 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine is CN1/C(=C2\C=NN(C)[P@]2(=Nc2cccc([N+](=O)[O-])c2)N2CCOCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine?

The InChIKey is VPPXDKYTLISBFF-VEJILBAHSA-N. The full InChI is InChI=1S/C24H29N6O3P/c1-24(2)20-10-5-6-11-21(20)27(3)23(24)22-17-25-28(4)34(22,29-12-14-33-15-13-29)26-18-8-7-9-19(16-18)30(31)32/h5-11,16-17H,12-15H2,1-4H3/b23-22+/t34-/m0/s1.

What are the key properties of 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine?

4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine has a molecular weight of 480.51 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,4E)-2-methyl-3-(3-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine is sourced from PubChem (CID 25357609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).