methyl 5-ethylsulfonyl-1H-indole-3-carboxylate

C12H13NO4S — CID 83984813

IUPACmethyl 5-ethylsulfonyl-1H-indole-3-carboxylate
SMILESCCS(=O)(=O)c1ccc2[nH]cc(C(=O)OC)c2c1
InChIInChI=1S/C12H13NO4S/c1-3-18(15,16)8-4-5-11-9(6-8)10(7-13-11)12(14)17-2/h4-7,13H,3H2,1-2H3
InChIKeyMCELBKSCAPCXLU-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.75
Rot. Bonds3

About methyl 5-ethylsulfonyl-1H-indole-3-carboxylate

methyl 5-ethylsulfonyl-1H-indole-3-carboxylate (PubChem CID 83984813) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 5-ethylsulfonyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethylsulfonyl-1H-indole-3-carboxylate
PubChem CID83984813
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl 5-ethylsulfonyl-1H-indole-3-carboxylate
SMILESCCS(=O)(=O)c1ccc2[nH]cc(C(=O)OC)c2c1
InChIInChI=1S/C12H13NO4S/c1-3-18(15,16)8-4-5-11-9(6-8)10(7-13-11)12(14)17-2/h4-7,13H,3H2,1-2H3
InChIKeyMCELBKSCAPCXLU-UHFFFAOYSA-N
XLogP1.75
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984815
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
ethyl 2-(5-ethylsulfonyl-1H-indol-3-yl)acetate
CID 83984817
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
propan-2-yl 2-(5-ethylsulfonyl-1H-indol-3-yl)acetate
CID 83984816
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 5-(3-hydroxycyclobutyl)-1H-indole-3-carboxylate
CID 168986739
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid
CID 170824941
ethyl 6-(acetylsulfamoyl)-4-oxo-1H-quinoline-3-carboxylate
CID 134098178
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethylsulfonyl-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-ethylsulfonyl-1H-indole-3-carboxylate (CID 83984813) is methyl 5-ethylsulfonyl-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-ethylsulfonyl-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-ethylsulfonyl-1H-indole-3-carboxylate is CCS(=O)(=O)c1ccc2[nH]cc(C(=O)OC)c2c1.
What is the InChIKey of methyl 5-ethylsulfonyl-1H-indole-3-carboxylate?
The InChIKey is MCELBKSCAPCXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-3-18(15,16)8-4-5-11-9(6-8)10(7-13-11)12(14)17-2/h4-7,13H,3H2,1-2H3.
What are the key properties of methyl 5-ethylsulfonyl-1H-indole-3-carboxylate?
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethylsulfonyl-1H-indole-3-carboxylate is sourced from PubChem (CID 83984813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).