5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid

C32H27ClF3N3O9S — CID 16679217

About 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid

5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 16679217) has the molecular formula C32H27ClF3N3O9S and a molecular weight of 722.09 g/mol. Its IUPAC name is 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 16679217
• Molecular Formula: C32H27ClF3N3O9S
• Molecular Weight: 722.09 g/mol
• Exact Mass: 721.11
• IUPAC Name: 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3CCC(=O)[C@@H]3c3ncco3)c3cc(Cl)ccc32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H26ClN3O7S.C2HF3O2/c1-18-4-11-26(40-3)23(16-18)30(33-14-12-25(35)27(33)28-32-13-15-41-28)22-17-19(31)5-10-24(22)34(29(30)36)42(37,38)21-8-6-20(39-2)7-9-21;3-2(4,5)1(6)7/h4-11,13,15-17,27H,12,14H2,1-3H3;(H,6,7)/t27-,30?;/m1./s1
• InChIKey: QDZJKWFAGLLSAG-ACZNXUJWSA-N
• XLogP: 5.28
• TPSA: 156.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.09
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid (CID 16679217) is 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3CCC(=O)[C@@H]3c3ncco3)c3cc(Cl)ccc32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is QDZJKWFAGLLSAG-ACZNXUJWSA-N. The full InChI is InChI=1S/C30H26ClN3O7S.C2HF3O2/c1-18-4-11-26(40-3)23(16-18)30(33-14-12-25(35)27(33)28-32-13-15-41-28)22-17-19(31)5-10-24(22)34(29(30)36)42(37,38)21-8-6-20(39-2)7-9-21;3-2(4,5)1(6)7/h4-11,13,15-17,27H,12,14H2,1-3H3;(H,6,7)/t27-,30?;/m1./s1.

What are the key properties of 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid?

5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 722.09 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(2-methoxy-5-methylphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)-3-oxopyrrolidin-1-yl]indol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16679217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).