(3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide

C25H24N3OP — CID 11913566

About (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide

(3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide (PubChem CID 11913566) has the molecular formula C25H24N3OP and a molecular weight of 413.46 g/mol. Its IUPAC name is (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide.

Molecular Properties

• Compound Name: (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
• PubChem CID: 11913566
• Molecular Formula: C25H24N3OP
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.17
• IUPAC Name: (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
• SMILES: CN1/C(=C2\C=NN(c3ccccc3)[P@]2(=O)c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C25H24N3OP/c1-25(2)21-16-10-11-17-22(21)27(3)24(25)23-18-26-28(19-12-6-4-7-13-19)30(23,29)20-14-8-5-9-15-20/h4-18H,1-3H3/b24-23+/t30-/m0/s1
• InChIKey: CKTBQSQHOVYXAR-BUZMRHBLSA-N
• XLogP: 5.74
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide?

The IUPAC name of (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide (CID 11913566) is (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide.

What is the SMILES notation for (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide?

The canonical SMILES for (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide is CN1/C(=C2\C=NN(c3ccccc3)[P@]2(=O)c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide?

The InChIKey is CKTBQSQHOVYXAR-BUZMRHBLSA-N. The full InChI is InChI=1S/C25H24N3OP/c1-25(2)21-16-10-11-17-22(21)27(3)24(25)23-18-26-28(19-12-6-4-7-13-19)30(23,29)20-14-8-5-9-15-20/h4-18H,1-3H3/b24-23+/t30-/m0/s1.

What are the key properties of (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide?

(3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide has a molecular weight of 413.46 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide is sourced from PubChem (CID 11913566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).