methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate

C17H13F2NO4S2 — CID 11418074

IUPACmethyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F
InChIInChI=1S/C17H13F2NO4S2/c1-24-17(21)15-16(25-14-6-3-9(18)7-12(14)19)11-5-4-10(26(2,22)23)8-13(11)20-15/h3-8,20H,1-2H3
InChIKeyYMNRYTSZOBEQFB-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.79
Rot. Bonds4

About methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate

methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate (PubChem CID 11418074) has the molecular formula C17H13F2NO4S2 and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate
PubChem CID11418074
Molecular FormulaC17H13F2NO4S2
Molecular Weight397.42 g/mol
Exact Mass397.03
IUPAC Namemethyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F
InChIInChI=1S/C17H13F2NO4S2/c1-24-17(21)15-16(25-14-6-3-9(18)7-12(14)19)11-5-4-10(26(2,22)23)8-13(11)20-15/h3-8,20H,1-2H3
InChIKeyYMNRYTSZOBEQFB-UHFFFAOYSA-N
XLogP3.79
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(phenylthio)-1H-indole-2-carboxylate
CID 454848
1H-Indole-2-carboxylic acid, 5-chloro-3-(phenylthio)-, methyl ester
CID 454849
methyl 1-methyl-3-(phenylthio)-1H-indole-2-carboxylate
CID 20888286
1H-Indole-2-carboxylic acid, 3-(phenylsulfonyl)-, ethyl ester
CID 506842
methyl 1-(phenylsulfonyl)-1H-indole-2-carboxylate
CID 1487735
methyl 3-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-1H-indole-2-carboxylate
CID 666984
methyl 5-fluoro-3-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-1H-indole-2-carboxylate
CID 1830491
3-(4-Fluoro-phenylsulfanyl)-6-methanesulfonyl-1H-indole-2-carboxylic acid methyl ester
CID 44393943
ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
CID 118721192
propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate
CID 11630982
benzyl 3-phenylsulfanyl-1H-indole-2-carboxylate
CID 11710205
3-methylbutyl 3-phenylsulfanyl-1H-indole-2-carboxylate
CID 44406954

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate (CID 11418074) is methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F.
What is the InChIKey of methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate?
The InChIKey is YMNRYTSZOBEQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4S2/c1-24-17(21)15-16(25-14-6-3-9(18)7-12(14)19)11-5-4-10(26(2,22)23)8-13(11)20-15/h3-8,20H,1-2H3.
What are the key properties of methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate?
methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-difluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylate is sourced from PubChem (CID 11418074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).