1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone

C12H13NO2S — CID 71072893

IUPAC1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone
SMILESCOc1cc2ccn(C(C)=O)c2cc1SC
InChIInChI=1S/C12H13NO2S/c1-8(14)13-5-4-9-6-11(15-2)12(16-3)7-10(9)13/h4-7H,1-3H3
InChIKeyNOPTYUOPZUBYKC-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.03
Rot. Bonds2

About 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone

1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone (PubChem CID 71072893) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone
PubChem CID71072893
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone
SMILESCOc1cc2ccn(C(C)=O)c2cc1SC
InChIInChI=1S/C12H13NO2S/c1-8(14)13-5-4-9-6-11(15-2)12(16-3)7-10(9)13/h4-7H,1-3H3
InChIKeyNOPTYUOPZUBYKC-UHFFFAOYSA-N
XLogP3.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone?
The IUPAC name of 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone (CID 71072893) is 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone.
What is the SMILES notation for 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone?
The canonical SMILES for 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone is COc1cc2ccn(C(C)=O)c2cc1SC.
What is the InChIKey of 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone?
The InChIKey is NOPTYUOPZUBYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8(14)13-5-4-9-6-11(15-2)12(16-3)7-10(9)13/h4-7H,1-3H3.
What are the key properties of 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone?
1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone has a molecular weight of 235.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-6-methylsulfanylindol-1-yl)ethanone is sourced from PubChem (CID 71072893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).