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

C24H26Cl2N2O6S — CID 142427653

IUPACmethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIInChI=1S/C24H26Cl2N2O6S/c1-13-10-18-16(21(26)20(13)25)11-19(28(18)4)22(30)27-17(12-29)14-6-8-15(9-7-14)35(32,33)24(2,3)23(31)34-5/h6-11,17,29H,12H2,1-5H3,(H,27,30)/t17-/m1/s1
InChIKeyOQWUXXZXANQKOY-QGZVFWFLSA-N
MW541.45 g/mol
LogP3.98
Rot. Bonds7

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

methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate (PubChem CID 142427653) has the molecular formula C24H26Cl2N2O6S and a molecular weight of 541.45 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
PubChem CID142427653
Molecular FormulaC24H26Cl2N2O6S
Molecular Weight541.45 g/mol
Exact Mass540.09
IUPAC Namemethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIInChI=1S/C24H26Cl2N2O6S/c1-13-10-18-16(21(26)20(13)25)11-19(28(18)4)22(30)27-17(12-29)14-6-8-15(9-7-14)35(32,33)24(2,3)23(31)34-5/h6-11,17,29H,12H2,1-5H3,(H,27,30)/t17-/m1/s1
InChIKeyOQWUXXZXANQKOY-QGZVFWFLSA-N
XLogP3.98
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 53.98
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]sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate (CID 142427653) is methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate is COC(=O)C(C)(C)S(=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]sulfonyl-2-methylpropanoate?
The InChIKey is OQWUXXZXANQKOY-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26Cl2N2O6S/c1-13-10-18-16(21(26)20(13)25)11-19(28(18)4)22(30)27-17(12-29)14-6-8-15(9-7-14)35(32,33)24(2,3)23(31)34-5/h6-11,17,29H,12H2,1-5H3,(H,27,30)/t17-/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]sulfonyl-2-methylpropanoate?
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate has a molecular weight of 541.45 g/mol, XLogP of 3.98, 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]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 142427653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).