5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one

C36H34ClF3N4O7S — CID 143268356

About 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one

5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one (PubChem CID 143268356) has the molecular formula C36H34ClF3N4O7S and a molecular weight of 759.20 g/mol. Its IUPAC name is 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one
• PubChem CID: 143268356
• Molecular Formula: C36H34ClF3N4O7S
• Molecular Weight: 759.20 g/mol
• Exact Mass: 758.18
• IUPAC Name: 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(CC(=O)CCC3CCN(c4cnccn4)CC3)(c3ccccc3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
• InChI: InChI=1S/C36H34ClF3N4O7S/c1-49-26-10-12-32(31(20-26)51-36(38,39)40)52(47,48)44-29-11-8-24(37)19-28(29)35(34(44)46,27-5-3-4-6-30(27)50-2)21-25(45)9-7-23-13-17-43(18-14-23)33-22-41-15-16-42-33/h3-6,8,10-12,15-16,19-20,22-23H,7,9,13-14,17-18,21H2,1-2H3
• InChIKey: PBVXUWHVLSUPRP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 128.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.20
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one?

The IUPAC name of 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one (CID 143268356) is 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one.

What is the SMILES notation for 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one?

The canonical SMILES for 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(CC(=O)CCC3CCN(c4cnccn4)CC3)(c3ccccc3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.

What is the InChIKey of 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one?

The InChIKey is PBVXUWHVLSUPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF3N4O7S/c1-49-26-10-12-32(31(20-26)51-36(38,39)40)52(47,48)44-29-11-8-24(37)19-28(29)35(34(44)46,27-5-3-4-6-30(27)50-2)21-25(45)9-7-23-13-17-43(18-14-23)33-22-41-15-16-42-33/h3-6,8,10-12,15-16,19-20,22-23H,7,9,13-14,17-18,21H2,1-2H3.

What are the key properties of 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one?

5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one has a molecular weight of 759.20 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one is sourced from PubChem (CID 143268356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).