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

C29H29ClFN3O6S — CID 10282228

IUPAC(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3F)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C29H29ClFN3O6S/c1-32(2)27(35)24-10-7-15-33(24)29(20-8-5-6-9-22(20)31)21-16-18(30)11-13-23(21)34(28(29)36)41(37,38)26-14-12-19(39-3)17-25(26)40-4/h5-6,8-9,11-14,16-17,24H,7,10,15H2,1-4H3/t24-,29?/m0/s1
InChIKeyOXNKVYUKPBFLDM-CTLOQAHHSA-N
MW602.08 g/mol
LogP4.03
Rot. Bonds7

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

(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 10282228) has the molecular formula C29H29ClFN3O6S and a molecular weight of 602.08 g/mol. Its IUPAC name is (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID10282228
Molecular FormulaC29H29ClFN3O6S
Molecular Weight602.08 g/mol
Exact Mass601.14
IUPAC Name(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3F)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C29H29ClFN3O6S/c1-32(2)27(35)24-10-7-15-33(24)29(20-8-5-6-9-22(20)31)21-16-18(30)11-13-23(21)34(28(29)36)41(37,38)26-14-12-19(39-3)17-25(26)40-4/h5-6,8-9,11-14,16-17,24H,7,10,15H2,1-4H3/t24-,29?/m0/s1
InChIKeyOXNKVYUKPBFLDM-CTLOQAHHSA-N
XLogP4.03
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.08
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 10282228) is (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3F)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is OXNKVYUKPBFLDM-CTLOQAHHSA-N. The full InChI is InChI=1S/C29H29ClFN3O6S/c1-32(2)27(35)24-10-7-15-33(24)29(20-8-5-6-9-22(20)31)21-16-18(30)11-13-23(21)34(28(29)36)41(37,38)26-14-12-19(39-3)17-25(26)40-4/h5-6,8-9,11-14,16-17,24H,7,10,15H2,1-4H3/t24-,29?/m0/s1.
What are the key properties of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 602.08 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-fluorophenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10282228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).