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

C27H30ClN5O7S — CID 67043832

IUPAC(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3nccn3C)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C27H30ClN5O7S/c1-30(2)24(35)21-13-17(34)15-32(21)27(25-29-10-11-31(25)3)19-12-16(28)6-8-20(19)33(26(27)36)41(37,38)23-9-7-18(39-4)14-22(23)40-5/h6-12,14,17,21,34H,13,15H2,1-5H3/t17-,21+,27?/m1/s1
InChIKeyKBGDKGWIFMZJBJ-GMUSASAPSA-N
MW604.09 g/mol
LogP1.59
Rot. Bonds7

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

(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67043832) has the molecular formula C27H30ClN5O7S and a molecular weight of 604.09 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID67043832
Molecular FormulaC27H30ClN5O7S
Molecular Weight604.09 g/mol
Exact Mass603.16
IUPAC Name(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3nccn3C)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C27H30ClN5O7S/c1-30(2)24(35)21-13-17(34)15-32(21)27(25-29-10-11-31(25)3)19-12-16(28)6-8-20(19)33(26(27)36)41(37,38)23-9-7-18(39-4)14-22(23)40-5/h6-12,14,17,21,34H,13,15H2,1-5H3/t17-,21+,27?/m1/s1
InChIKeyKBGDKGWIFMZJBJ-GMUSASAPSA-N
XLogP1.59
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.09
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 67043832) is (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3nccn3C)(N3C[C@H](O)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-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is KBGDKGWIFMZJBJ-GMUSASAPSA-N. The full InChI is InChI=1S/C27H30ClN5O7S/c1-30(2)24(35)21-13-17(34)15-32(21)27(25-29-10-11-31(25)3)19-12-16(28)6-8-20(19)33(26(27)36)41(37,38)23-9-7-18(39-4)14-22(23)40-5/h6-12,14,17,21,34H,13,15H2,1-5H3/t17-,21+,27?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 604.09 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67043832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).