(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide

C30H31ClFN3O7S — CID 11239068

IUPAC(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C30H31ClFN3O7S/c1-33(2)28(36)24-15-19(32)17-34(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)35(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24H,15,17H2,1-5H3/t19-,24+,30?/m1/s1
InChIKeyDKGOINZYRASALR-SKOIZEAASA-N
MW632.11 g/mol
LogP3.85
Rot. Bonds8

About (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 11239068) has the molecular formula C30H31ClFN3O7S and a molecular weight of 632.11 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID11239068
Molecular FormulaC30H31ClFN3O7S
Molecular Weight632.11 g/mol
Exact Mass631.16
IUPAC Name(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C30H31ClFN3O7S/c1-33(2)28(36)24-15-19(32)17-34(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)35(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24H,15,17H2,1-5H3/t19-,24+,30?/m1/s1
InChIKeyDKGOINZYRASALR-SKOIZEAASA-N
XLogP3.85
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.11
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide (CID 11239068) is (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](F)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is DKGOINZYRASALR-SKOIZEAASA-N. The full InChI is InChI=1S/C30H31ClFN3O7S/c1-33(2)28(36)24-15-19(32)17-34(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)35(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24H,15,17H2,1-5H3/t19-,24+,30?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 632.11 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11239068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).