(3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole

C31H36ClN6OP — CID 98389245

About (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole

(3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole (PubChem CID 98389245) has the molecular formula C31H36ClN6OP and a molecular weight of 575.10 g/mol. Its IUPAC name is (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole.

Molecular Properties

• Compound Name: (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole
• PubChem CID: 98389245
• Molecular Formula: C31H36ClN6OP
• Molecular Weight: 575.10 g/mol
• Exact Mass: 574.24
• IUPAC Name: (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole
• SMILES: COc1ccc(Cl)cc1N=[P@@]1(N2CCN(C)CC2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1
• InChI: InChI=1S/C31H36ClN6OP/c1-31(2)25-13-9-10-14-27(25)36(4)30(31)29-22-33-38(24-11-7-6-8-12-24)40(29,37-19-17-35(3)18-20-37)34-26-21-23(32)15-16-28(26)39-5/h6-16,21-22H,17-20H2,1-5H3/b30-29+/t40-/m1/s1
• InChIKey: DFICBGRZGLMMSC-VLSIGIBJSA-N
• XLogP: 7.40
• TPSA: 46.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.10
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole?

The IUPAC name of (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole (CID 98389245) is (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole.

What is the SMILES notation for (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole?

The canonical SMILES for (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole is COc1ccc(Cl)cc1N=[P@@]1(N2CCN(C)CC2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1.

What is the InChIKey of (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole?

The InChIKey is DFICBGRZGLMMSC-VLSIGIBJSA-N. The full InChI is InChI=1S/C31H36ClN6OP/c1-31(2)25-13-9-10-14-27(25)36(4)30(31)29-22-33-38(24-11-7-6-8-12-24)40(29,37-19-17-35(3)18-20-37)34-26-21-23(32)15-16-28(26)39-5/h6-16,21-22H,17-20H2,1-5H3/b30-29+/t40-/m1/s1.

What are the key properties of (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole?

(3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole has a molecular weight of 575.10 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4E)-3-(5-chloro-2-methoxyphenyl)imino-3-(4-methylpiperazin-1-yl)-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole is sourced from PubChem (CID 98389245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).