methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate

C22H23ClN2O6S — CID 155553363

IUPACmethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIInChI=1S/C22H23ClN2O6S/c1-13-8-17(23)16-10-20(25(2)19(16)9-13)22(28)24-18(11-26)14-4-6-15(7-5-14)32(29,30)12-21(27)31-3/h4-10,18,26H,11-12H2,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyFRRVTYANBMUOQB-GOSISDBHSA-N
MW478.95 g/mol
LogP2.55
Rot. Bonds7

About methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate

methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (PubChem CID 155553363) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
PubChem CID155553363
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Namemethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIInChI=1S/C22H23ClN2O6S/c1-13-8-17(23)16-10-20(25(2)19(16)9-13)22(28)24-18(11-26)14-4-6-15(7-5-14)32(29,30)12-21(27)31-3/h4-10,18,26H,11-12H2,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyFRRVTYANBMUOQB-GOSISDBHSA-N
XLogP2.55
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (CID 155553363) is methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1.
What is the InChIKey of methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The InChIKey is FRRVTYANBMUOQB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c1-13-8-17(23)16-10-20(25(2)19(16)9-13)22(28)24-18(11-26)14-4-6-15(7-5-14)32(29,30)12-21(27)31-3/h4-10,18,26H,11-12H2,1-3H3,(H,24,28)/t18-/m1/s1.
What are the key properties of methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate has a molecular weight of 478.95 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 155553363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).