(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C30H29ClF3N3O8S — CID 11721701

IUPAC(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C30H29ClF3N3O8S/c1-35(2)27(39)23-14-18(38)16-36(23)29(20-7-5-6-8-24(20)44-4)21-13-17(31)9-11-22(21)37(28(29)40)46(41,42)26-12-10-19(43-3)15-25(26)45-30(32,33)34/h5-13,15,18,23,38H,14,16H2,1-4H3/t18-,23+,29?/m1/s1
InChIKeyAECKAPTYORGIHY-PWDJEIQTSA-N
MW684.09 g/mol
LogP3.76
Rot. Bonds8

About (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 11721701) has the molecular formula C30H29ClF3N3O8S and a molecular weight of 684.09 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID11721701
Molecular FormulaC30H29ClF3N3O8S
Molecular Weight684.09 g/mol
Exact Mass683.13
IUPAC Name(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C30H29ClF3N3O8S/c1-35(2)27(39)23-14-18(38)16-36(23)29(20-7-5-6-8-24(20)44-4)21-13-17(31)9-11-22(21)37(28(29)40)46(41,42)26-12-10-19(43-3)15-25(26)45-30(32,33)34/h5-13,15,18,23,38H,14,16H2,1-4H3/t18-,23+,29?/m1/s1
InChIKeyAECKAPTYORGIHY-PWDJEIQTSA-N
XLogP3.76
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.09
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 54580516
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CID 54581529
CID 54581529
CID 54581530
CID 54581530
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CID 54586391
CID 54584476
CID 54584476
CID 54586390
CID 54586390
CID 70692936
CID 70692936
CID 21905905
CID 21905905
CID 46887445
CID 46887445
CID 145986753
CID 145986753
CID 9830670
CID 9830670

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 11721701) is (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is AECKAPTYORGIHY-PWDJEIQTSA-N. The full InChI is InChI=1S/C30H29ClF3N3O8S/c1-35(2)27(39)23-14-18(38)16-36(23)29(20-7-5-6-8-24(20)44-4)21-13-17(31)9-11-22(21)37(28(29)40)46(41,42)26-12-10-19(43-3)15-25(26)45-30(32,33)34/h5-13,15,18,23,38H,14,16H2,1-4H3/t18-,23+,29?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 684.09 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11721701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).