3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile

C29H31N6PS — CID 6001992

About 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile

3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile (PubChem CID 6001992) has the molecular formula C29H31N6PS and a molecular weight of 526.65 g/mol. Its IUPAC name is 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile
• PubChem CID: 6001992
• Molecular Formula: C29H31N6PS
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=S)(N1c3ccccc3CC1C)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2
• InChI: InChI=1S/C29H31N6PS/c1-19-17-21-11-6-8-13-23(21)35(19)36(37)25(18-31-28-26(36)20(2)32-34(28)16-10-15-30)27-29(3,4)22-12-7-9-14-24(22)33(27)5/h6-9,11-14,18-19H,10,16-17H2,1-5H3/b27-25-
• InChIKey: SUBGMGGIPLNBLY-RFBIWTDZSA-N
• XLogP: 5.93
• TPSA: 60.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The IUPAC name of 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile (CID 6001992) is 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile.

What is the SMILES notation for 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The canonical SMILES for 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(N1c3ccccc3CC1C)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2.

What is the InChIKey of 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The InChIKey is SUBGMGGIPLNBLY-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H31N6PS/c1-19-17-21-11-6-8-13-23(21)35(19)36(37)25(18-31-28-26(36)20(2)32-34(28)16-10-15-30)27-29(3,4)22-12-7-9-14-24(22)33(27)5/h6-9,11-14,18-19H,10,16-17H2,1-5H3/b27-25-.

What are the key properties of 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile has a molecular weight of 526.65 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile is sourced from PubChem (CID 6001992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).