(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid

C34H41ClN4O8S — CID 150768604

IUPAC(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)CCN(C)C)ccc3OC)(N3CCC[C@H]3C(=O)O)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C34H41ClN4O8S/c1-36(2)16-17-37(3)21-22-9-13-29(46-5)26(18-22)34(38-15-7-8-28(38)32(40)41)25-19-23(35)10-12-27(25)39(33(34)42)48(43,44)31-14-11-24(45-4)20-30(31)47-6/h9-14,18-20,28H,7-8,15-17,21H2,1-6H3,(H,40,41)/t28-,34?/m0/s1
InChIKeyJZJJGOCWAZELNU-GZMKETDRSA-N
MW701.24 g/mol
LogP3.89
Rot. Bonds13

About (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid (PubChem CID 150768604) has the molecular formula C34H41ClN4O8S and a molecular weight of 701.24 g/mol. Its IUPAC name is (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
PubChem CID150768604
Molecular FormulaC34H41ClN4O8S
Molecular Weight701.24 g/mol
Exact Mass700.23
IUPAC Name(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)CCN(C)C)ccc3OC)(N3CCC[C@H]3C(=O)O)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C34H41ClN4O8S/c1-36(2)16-17-37(3)21-22-9-13-29(46-5)26(18-22)34(38-15-7-8-28(38)32(40)41)25-19-23(35)10-12-27(25)39(33(34)42)48(43,44)31-14-11-24(45-4)20-30(31)47-6/h9-14,18-20,28H,7-8,15-17,21H2,1-6H3,(H,40,41)/t28-,34?/m0/s1
InChIKeyJZJJGOCWAZELNU-GZMKETDRSA-N
XLogP3.89
TPSA129.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 11852125
(2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 24945607
1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-6-methylphenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 22560890
(2S)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 59867793
(2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 54581530
2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide
CID 139979234
(2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867799
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-6-methyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 10211559
(2S,4R)-1-[5-chloro-3-(5-chloro-2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867878
5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67444512
2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid
CID 69412386
[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate
CID 10484865

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid (CID 150768604) is (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)CCN(C)C)ccc3OC)(N3CCC[C@H]3C(=O)O)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is JZJJGOCWAZELNU-GZMKETDRSA-N. The full InChI is InChI=1S/C34H41ClN4O8S/c1-36(2)16-17-37(3)21-22-9-13-29(46-5)26(18-22)34(38-15-7-8-28(38)32(40)41)25-19-23(35)10-12-27(25)39(33(34)42)48(43,44)31-14-11-24(45-4)20-30(31)47-6/h9-14,18-20,28H,7-8,15-17,21H2,1-6H3,(H,40,41)/t28-,34?/m0/s1.
What are the key properties of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 701.24 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150768604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).