methyl 1-methylsulfonylindole-2-carboxylate

C11H11NO4S — CID 1487719

IUPACmethyl 1-methylsulfonylindole-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2n1S(C)(=O)=O
InChIInChI=1S/C11H11NO4S/c1-16-11(13)10-7-8-5-3-4-6-9(8)12(10)17(2,14)15/h3-7H,1-2H3
InChIKeyHCNNDKLMQHRVCW-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.24
Rot. Bonds2

About methyl 1-methylsulfonylindole-2-carboxylate

methyl 1-methylsulfonylindole-2-carboxylate (PubChem CID 1487719) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 1-methylsulfonylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methylsulfonylindole-2-carboxylate
PubChem CID1487719
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namemethyl 1-methylsulfonylindole-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2n1S(C)(=O)=O
InChIInChI=1S/C11H11NO4S/c1-16-11(13)10-7-8-5-3-4-6-9(8)12(10)17(2,14)15/h3-7H,1-2H3
InChIKeyHCNNDKLMQHRVCW-UHFFFAOYSA-N
XLogP1.24
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methylsulfonylindole-2-carboxylate?
The IUPAC name of methyl 1-methylsulfonylindole-2-carboxylate (CID 1487719) is methyl 1-methylsulfonylindole-2-carboxylate.
What is the SMILES notation for methyl 1-methylsulfonylindole-2-carboxylate?
The canonical SMILES for methyl 1-methylsulfonylindole-2-carboxylate is COC(=O)c1cc2ccccc2n1S(C)(=O)=O.
What is the InChIKey of methyl 1-methylsulfonylindole-2-carboxylate?
The InChIKey is HCNNDKLMQHRVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-16-11(13)10-7-8-5-3-4-6-9(8)12(10)17(2,14)15/h3-7H,1-2H3.
What are the key properties of methyl 1-methylsulfonylindole-2-carboxylate?
methyl 1-methylsulfonylindole-2-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylsulfonylindole-2-carboxylate is sourced from PubChem (CID 1487719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).