1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one

C17H22N2O2S — CID 136553886

IUPAC1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one
SMILESCSCC1CCCN(C(=O)CN2C(=O)Cc3ccccc32)C1
InChIInChI=1S/C17H22N2O2S/c1-22-12-13-5-4-8-18(10-13)17(21)11-19-15-7-3-2-6-14(15)9-16(19)20/h2-3,6-7,13H,4-5,8-12H2,1H3
InChIKeyCLDBOJISIXKTDZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.18
Rot. Bonds4

About 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one

1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one (PubChem CID 136553886) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one
PubChem CID136553886
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one
SMILESCSCC1CCCN(C(=O)CN2C(=O)Cc3ccccc32)C1
InChIInChI=1S/C17H22N2O2S/c1-22-12-13-5-4-8-18(10-13)17(21)11-19-15-7-3-2-6-14(15)9-16(19)20/h2-3,6-7,13H,4-5,8-12H2,1H3
InChIKeyCLDBOJISIXKTDZ-UHFFFAOYSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
CID 121498037
1-(2-oxo-2-piperazin-1-ylethyl)-3H-indol-2-one
CID 24696851
(3S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 99639011
1-[2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl]-3,4-dihydroquinolin-2-one
CID 72928258
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119395454
1-[[2-[3-(methylaminomethyl)piperidine-1-carbonyl]furan-3-yl]methyl]-3H-indol-2-one
CID 119395775
1-[2-oxo-2-[3-(2H-tetrazol-5-yl)piperidin-1-yl]ethyl]-3,4-dihydroquinolin-2-one
CID 138995695
2-(2-oxo-3H-indol-1-yl)acetamide
CID 840219
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 50758126
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one?
The IUPAC name of 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one (CID 136553886) is 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one.
What is the SMILES notation for 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one?
The canonical SMILES for 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one is CSCC1CCCN(C(=O)CN2C(=O)Cc3ccccc32)C1.
What is the InChIKey of 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one?
The InChIKey is CLDBOJISIXKTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-22-12-13-5-4-8-18(10-13)17(21)11-19-15-7-3-2-6-14(15)9-16(19)20/h2-3,6-7,13H,4-5,8-12H2,1H3.
What are the key properties of 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one?
1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one has a molecular weight of 318.44 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-3H-indol-2-one is sourced from PubChem (CID 136553886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).