ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate

C14H17NO5S — CID 23589053

IUPACethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(OC)cc12
InChIInChI=1S/C14H17NO5S/c1-5-20-14(16)13-9(2)15(21(4,17)18)12-7-6-10(19-3)8-11(12)13/h6-8H,5H2,1-4H3
InChIKeyGZZHUKOWRTZACP-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.94
Rot. Bonds4

About ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate

ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate (PubChem CID 23589053) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate
PubChem CID23589053
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(OC)cc12
InChIInChI=1S/C14H17NO5S/c1-5-20-14(16)13-9(2)15(21(4,17)18)12-7-6-10(19-3)8-11(12)13/h6-8H,5H2,1-4H3
InChIKeyGZZHUKOWRTZACP-UHFFFAOYSA-N
XLogP1.94
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole
CID 22262941
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate
CID 6979080
ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 56690107
ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate
CID 165341185
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate
CID 11697608
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate
CID 10710575

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate (CID 23589053) is ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate is CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(OC)cc12.
What is the InChIKey of ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate?
The InChIKey is GZZHUKOWRTZACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-5-20-14(16)13-9(2)15(21(4,17)18)12-7-6-10(19-3)8-11(12)13/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate?
ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate is sourced from PubChem (CID 23589053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).