5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one

C27H25ClF3N3O6S — CID 51034882

About 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one

5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one (PubChem CID 51034882) has the molecular formula C27H25ClF3N3O6S and a molecular weight of 612.03 g/mol. Its IUPAC name is 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one
• PubChem CID: 51034882
• Molecular Formula: C27H25ClF3N3O6S
• Molecular Weight: 612.03 g/mol
• Exact Mass: 611.11
• IUPAC Name: 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCC[C@H]3C(F)(F)F)c3cc(Cl)ccc32)c(OC)c1
• InChI: InChI=1S/C27H25ClF3N3O6S/c1-38-17-9-11-22(21(15-17)39-2)41(36,37)34-20-10-8-16(28)14-19(20)26(25(34)35,18-6-4-12-32-24(18)40-3)33-13-5-7-23(33)27(29,30)31/h4,6,8-12,14-15,23H,5,7,13H2,1-3H3/t23-,26?/m0/s1
• InChIKey: RLCLNJDZQAWBDM-ZZHFZYNASA-N
• XLogP: 4.77
• TPSA: 98.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one?

The IUPAC name of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one (CID 51034882) is 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one.

What is the SMILES notation for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one?

The canonical SMILES for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCC[C@H]3C(F)(F)F)c3cc(Cl)ccc32)c(OC)c1.

What is the InChIKey of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one?

The InChIKey is RLCLNJDZQAWBDM-ZZHFZYNASA-N. The full InChI is InChI=1S/C27H25ClF3N3O6S/c1-38-17-9-11-22(21(15-17)39-2)41(36,37)34-20-10-8-16(28)14-19(20)26(25(34)35,18-6-4-12-32-24(18)40-3)33-13-5-7-23(33)27(29,30)31/h4,6,8-12,14-15,23H,5,7,13H2,1-3H3/t23-,26?/m0/s1.

What are the key properties of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one?

5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 612.03 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 51034882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).