ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate

C20H22N2O3S — CID 130340626

IUPACethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(-c3cccc(S(=O)N(C)C)c3)c2c1
InChIInChI=1S/C20H22N2O3S/c1-5-25-20(23)15-9-10-18-17(12-15)19(13(2)21-18)14-7-6-8-16(11-14)26(24)22(3)4/h6-12,21H,5H2,1-4H3
InChIKeyCEEZVJNBZSPQJF-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.90
Rot. Bonds5

About ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate

ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate (PubChem CID 130340626) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate
PubChem CID130340626
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Nameethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(-c3cccc(S(=O)N(C)C)c3)c2c1
InChIInChI=1S/C20H22N2O3S/c1-5-25-20(23)15-9-10-18-17(12-15)19(13(2)21-18)14-7-6-8-16(11-14)26(24)22(3)4/h6-12,21H,5H2,1-4H3
InChIKeyCEEZVJNBZSPQJF-UHFFFAOYSA-N
XLogP3.90
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
CID 57004484
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
CID 59654994
ethyl 3-[[benzyl(methyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 1190137
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
ethyl 3-methylsulfinyl-1H-indole-5-carboxylate
CID 70624739
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate?
The IUPAC name of ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate (CID 130340626) is ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]c(C)c(-c3cccc(S(=O)N(C)C)c3)c2c1.
What is the InChIKey of ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate?
The InChIKey is CEEZVJNBZSPQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-5-25-20(23)15-9-10-18-17(12-15)19(13(2)21-18)14-7-6-8-16(11-14)26(24)22(3)4/h6-12,21H,5H2,1-4H3.
What are the key properties of ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate?
ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-dimethylsulfinamoylphenyl)-2-methyl-1H-indole-5-carboxylate is sourced from PubChem (CID 130340626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).