(2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C31H29ClF3N3O8S — CID 11949696

IUPAC(2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-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(c3cccc4c3OCC4)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C31H29ClF3N3O8S/c1-36(2)28(40)24-14-19(39)16-37(24)30(21-6-4-5-17-11-12-45-27(17)21)22-13-18(32)7-9-23(22)38(29(30)41)47(42,43)26-10-8-20(44-3)15-25(26)46-31(33,34)35/h4-10,13,15,19,24,39H,11-12,14,16H2,1-3H3/t19-,24+,30?/m1/s1
InChIKeyHHJKLOJDNLVIDX-SKOIZEAASA-N
MW696.10 g/mol
LogP3.68
Rot. Bonds7

About (2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 11949696) has the molecular formula C31H29ClF3N3O8S and a molecular weight of 696.10 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-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-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID11949696
Molecular FormulaC31H29ClF3N3O8S
Molecular Weight696.10 g/mol
Exact Mass695.13
IUPAC Name(2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-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(c3cccc4c3OCC4)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C31H29ClF3N3O8S/c1-36(2)28(40)24-14-19(39)16-37(24)30(21-6-4-5-17-11-12-45-27(17)21)22-13-18(32)7-9-23(22)38(29(30)41)47(42,43)26-10-8-20(44-3)15-25(26)46-31(33,34)35/h4-10,13,15,19,24,39H,11-12,14,16H2,1-3H3/t19-,24+,30?/m1/s1
InChIKeyHHJKLOJDNLVIDX-SKOIZEAASA-N
XLogP3.68
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.10
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-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-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 11949696) is (2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-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-(2,3-dihydro-1-benzofuran-7-yl)-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-(2,3-dihydro-1-benzofuran-7-yl)-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(c3cccc4c3OCC4)(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-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is HHJKLOJDNLVIDX-SKOIZEAASA-N. The full InChI is InChI=1S/C31H29ClF3N3O8S/c1-36(2)28(40)24-14-19(39)16-37(24)30(21-6-4-5-17-11-12-45-27(17)21)22-13-18(32)7-9-23(22)38(29(30)41)47(42,43)26-10-8-20(44-3)15-25(26)46-31(33,34)35/h4-10,13,15,19,24,39H,11-12,14,16H2,1-3H3/t19-,24+,30?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 696.10 g/mol, XLogP of 3.68, 7 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-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11949696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).