methyl 5-methylsulfanyl-1H-indole-2-carboxylate

C11H11NO2S — CID 145163605

IUPACmethyl 5-methylsulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(SC)ccc2[nH]1
InChIInChI=1S/C11H11NO2S/c1-14-11(13)10-6-7-5-8(15-2)3-4-9(7)12-10/h3-6,12H,1-2H3
InChIKeyBUCYUEBBRLGJFN-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.68
Rot. Bonds2

About methyl 5-methylsulfanyl-1H-indole-2-carboxylate

methyl 5-methylsulfanyl-1H-indole-2-carboxylate (PubChem CID 145163605) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-1H-indole-2-carboxylate
PubChem CID145163605
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 5-methylsulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(SC)ccc2[nH]1
InChIInChI=1S/C11H11NO2S/c1-14-11(13)10-6-7-5-8(15-2)3-4-9(7)12-10/h3-6,12H,1-2H3
InChIKeyBUCYUEBBRLGJFN-UHFFFAOYSA-N
XLogP2.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-1H-indole-2-carboxylate (CID 145163605) is methyl 5-methylsulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-1H-indole-2-carboxylate is COC(=O)c1cc2cc(SC)ccc2[nH]1.
What is the InChIKey of methyl 5-methylsulfanyl-1H-indole-2-carboxylate?
The InChIKey is BUCYUEBBRLGJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-11(13)10-6-7-5-8(15-2)3-4-9(7)12-10/h3-6,12H,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-1H-indole-2-carboxylate?
methyl 5-methylsulfanyl-1H-indole-2-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 145163605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).