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

C22H22Cl2N2O6S — CID 155551008

IUPACmethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIInChI=1S/C22H22Cl2N2O6S/c1-12-8-17-15(21(24)20(12)23)9-18(26(17)2)22(29)25-16(10-27)13-4-6-14(7-5-13)33(30,31)11-19(28)32-3/h4-9,16,27H,10-11H2,1-3H3,(H,25,29)/t16-/m1/s1
InChIKeyAOTMYFYZUKKGDY-MRXNPFEDSA-N
MW513.40 g/mol
LogP3.20
Rot. Bonds7

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

methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (PubChem CID 155551008) has the molecular formula C22H22Cl2N2O6S and a molecular weight of 513.40 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
PubChem CID155551008
Molecular FormulaC22H22Cl2N2O6S
Molecular Weight513.40 g/mol
Exact Mass512.06
IUPAC Namemethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIInChI=1S/C22H22Cl2N2O6S/c1-12-8-17-15(21(24)20(12)23)9-18(26(17)2)22(29)25-16(10-27)13-4-6-14(7-5-13)33(30,31)11-19(28)32-3/h4-9,16,27H,10-11H2,1-3H3,(H,25,29)/t16-/m1/s1
InChIKeyAOTMYFYZUKKGDY-MRXNPFEDSA-N
XLogP3.20
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 53.20
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-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (CID 155551008) is methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)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]-2-hydroxyethyl]phenyl]sulfonylacetate?
The InChIKey is AOTMYFYZUKKGDY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22Cl2N2O6S/c1-12-8-17-15(21(24)20(12)23)9-18(26(17)2)22(29)25-16(10-27)13-4-6-14(7-5-13)33(30,31)11-19(28)32-3/h4-9,16,27H,10-11H2,1-3H3,(H,25,29)/t16-/m1/s1.
What are the key properties of methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate has a molecular weight of 513.40 g/mol, XLogP of 3.20, 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-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 155551008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).