2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C31H19Cl2N5O5S — CID 155268466

About 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268466) has the molecular formula C31H19Cl2N5O5S and a molecular weight of 644.50 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 155268466
• Molecular Formula: C31H19Cl2N5O5S
• Molecular Weight: 644.50 g/mol
• Exact Mass: 643.05
• IUPAC Name: 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
• InChI: InChI=1S/C31H19Cl2N5O5S/c1-18-7-10-22(11-8-18)44(41,42)37-17-24(19-5-3-2-4-6-19)23-15-21(9-12-28(23)37)43-29-25(32)13-20(14-26(29)33)38-31(40)35-30(39)27(16-34)36-38/h2-15,17H,1H3,(H,35,39,40)
• InChIKey: PJWITXZVMRJIOG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 139.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.50
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268466) is 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1.

What is the InChIKey of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is PJWITXZVMRJIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl2N5O5S/c1-18-7-10-22(11-8-18)44(41,42)37-17-24(19-5-3-2-4-6-19)23-15-21(9-12-28(23)37)43-29-25(32)13-20(14-26(29)33)38-31(40)35-30(39)27(16-34)36-38/h2-15,17H,1H3,(H,35,39,40).

What are the key properties of 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 644.50 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-phenylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).