1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone

C13H17NOS — CID 164675332

IUPAC1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone
SMILESCSC[C@@]1(C)CN(C(C)=O)c2ccccc21
InChIInChI=1S/C13H17NOS/c1-10(15)14-8-13(2,9-16-3)11-6-4-5-7-12(11)14/h4-7H,8-9H2,1-3H3/t13-/m1/s1
InChIKeySSJWFMSLTYYKNQ-CYBMUJFWSA-N
MW235.35 g/mol
LogP2.67
Rot. Bonds2

About 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone

1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone (PubChem CID 164675332) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone
PubChem CID164675332
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone
SMILESCSC[C@@]1(C)CN(C(C)=O)c2ccccc21
InChIInChI=1S/C13H17NOS/c1-10(15)14-8-13(2,9-16-3)11-6-4-5-7-12(11)14/h4-7H,8-9H2,1-3H3/t13-/m1/s1
InChIKeySSJWFMSLTYYKNQ-CYBMUJFWSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone (CID 164675332) is 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone is CSC[C@@]1(C)CN(C(C)=O)c2ccccc21.
What is the InChIKey of 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone?
The InChIKey is SSJWFMSLTYYKNQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(15)14-8-13(2,9-16-3)11-6-4-5-7-12(11)14/h4-7H,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone?
1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone has a molecular weight of 235.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone is sourced from PubChem (CID 164675332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).