methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C22H22Cl2N2O5S — CID 142427667

IUPACmethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIInChI=1S/C22H22Cl2N2O5S/c1-12-9-17-16(21(24)20(12)23)10-18(26(17)3)22(28)25-13(2)14-5-7-15(8-6-14)32(29,30)11-19(27)31-4/h5-10,13H,11H2,1-4H3,(H,25,28)/t13-/m0/s1
InChIKeyOKSVHXNYIFGJAB-ZDUSSCGKSA-N
MW497.40 g/mol
LogP4.23
Rot. Bonds6

About methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427667) has the molecular formula C22H22Cl2N2O5S and a molecular weight of 497.40 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427667
Molecular FormulaC22H22Cl2N2O5S
Molecular Weight497.40 g/mol
Exact Mass496.06
IUPAC Namemethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIInChI=1S/C22H22Cl2N2O5S/c1-12-9-17-16(21(24)20(12)23)10-18(26(17)3)22(28)25-13(2)14-5-7-15(8-6-14)32(29,30)11-19(27)31-4/h5-10,13H,11H2,1-4H3,(H,25,28)/t13-/m0/s1
InChIKeyOKSVHXNYIFGJAB-ZDUSSCGKSA-N
XLogP4.23
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate with MolForge

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Related Compounds

2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155560173
2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427827
2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427830
2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid;methane;2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 163948387
2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 142427677
[2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate
CID 142427710
ethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 142427689
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155563606
tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 155559371
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CID 155564152
propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
CID 142427917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427667) is methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1.
What is the InChIKey of methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is OKSVHXNYIFGJAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5S/c1-12-9-17-16(21(24)20(12)23)10-18(26(17)3)22(28)25-13(2)14-5-7-15(8-6-14)32(29,30)11-19(27)31-4/h5-10,13H,11H2,1-4H3,(H,25,28)/t13-/m0/s1.
What are the key properties of methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 497.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).