3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine

C28H32N5PS — CID 2317595

About 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine

3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine (PubChem CID 2317595) has the molecular formula C28H32N5PS and a molecular weight of 501.64 g/mol. Its IUPAC name is 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine.

Molecular Properties

• Compound Name: 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine
• PubChem CID: 2317595
• Molecular Formula: C28H32N5PS
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.21
• IUPAC Name: 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCCCC1)C(=C1N(C)c3ccccc3C1(C)C)C=N2
• InChI: InChI=1S/C28H32N5PS/c1-20-25-27(33(30-20)21-13-7-5-8-14-21)29-19-24(34(25,35)32-17-11-6-12-18-32)26-28(2,3)22-15-9-10-16-23(22)31(26)4/h5,7-10,13-16,19H,6,11-12,17-18H2,1-4H3
• InChIKey: RZEVITKGVANVQF-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 36.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	6.04
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 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine?

The IUPAC name of 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine (CID 2317595) is 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine.

What is the SMILES notation for 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine?

The canonical SMILES for 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCCCC1)C(=C1N(C)c3ccccc3C1(C)C)C=N2.

What is the InChIKey of 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine?

The InChIKey is RZEVITKGVANVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N5PS/c1-20-25-27(33(30-20)21-13-7-5-8-14-21)29-19-24(34(25,35)32-17-11-6-12-18-32)26-28(2,3)22-15-9-10-16-23(22)31(26)4/h5,7-10,13-16,19H,6,11-12,17-18H2,1-4H3.

What are the key properties of 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine?

3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine has a molecular weight of 501.64 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine is sourced from PubChem (CID 2317595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).