2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid

C22H19ClN2O5S — CID 142427677

IUPAC2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
SMILESC#Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C22H19ClN2O5S/c1-4-14-9-18(23)17-11-20(25(3)19(17)10-14)22(28)24-13(2)15-5-7-16(8-6-15)31(29,30)12-21(26)27/h1,5-11,13H,12H2,2-3H3,(H,24,28)(H,26,27)
InChIKeyOIQXXNRFGRNHSS-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.16
Rot. Bonds6

About 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid

2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid (PubChem CID 142427677) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
PubChem CID142427677
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
SMILESC#Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C22H19ClN2O5S/c1-4-14-9-18(23)17-11-20(25(3)19(17)10-14)22(28)24-13(2)15-5-7-16(8-6-15)31(29,30)12-21(26)27/h1,5-11,13H,12H2,2-3H3,(H,24,28)(H,26,27)
InChIKeyOIQXXNRFGRNHSS-UHFFFAOYSA-N
XLogP3.16
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-[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-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
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427667
[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
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 155559371
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
2-[4-[(1R)-1-[[3-(1H-indol-7-yl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid
CID 142427779
1,6-dimethyl-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]indole-2-carboxamide
CID 177140188

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid (CID 142427677) is 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid is C#Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1.
What is the InChIKey of 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
The InChIKey is OIQXXNRFGRNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-4-14-9-18(23)17-11-20(25(3)19(17)10-14)22(28)24-13(2)15-5-7-16(8-6-15)31(29,30)12-21(26)27/h1,5-11,13H,12H2,2-3H3,(H,24,28)(H,26,27).
What are the key properties of 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid?
2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid has a molecular weight of 458.92 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 142427677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).