ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate

C14H17NO2S — CID 13409173

IUPACethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\Nc2ccccc2C1(C)SC
InChIInChI=1S/C14H17NO2S/c1-4-17-13(16)9-12-14(2,18-3)10-7-5-6-8-11(10)15-12/h5-9,15H,4H2,1-3H3/b12-9-
InChIKeyDDSWXLWWDCAHBC-XFXZXTDPSA-N
MW263.36 g/mol
LogP3.14
Rot. Bonds3

About ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate

ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate (PubChem CID 13409173) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate
PubChem CID13409173
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Nameethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\Nc2ccccc2C1(C)SC
InChIInChI=1S/C14H17NO2S/c1-4-17-13(16)9-12-14(2,18-3)10-7-5-6-8-11(10)15-12/h5-9,15H,4H2,1-3H3/b12-9-
InChIKeyDDSWXLWWDCAHBC-XFXZXTDPSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one
CID 89469297
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate
CID 174787391
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium
CID 11295810
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
ethyl (E)-3-[3-(4-fluorophenyl)-2-oxo-1H-indol-3-yl]prop-2-enoate
CID 102100177
ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate
CID 143412746
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl (2Z)-2-(5H-tetrazolo[1,5-a]quinoxalin-4-ylidene)acetate
CID 5467017
ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
CID 744798

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate (CID 13409173) is ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate is CCOC(=O)/C=C1\Nc2ccccc2C1(C)SC.
What is the InChIKey of ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate?
The InChIKey is DDSWXLWWDCAHBC-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-17-13(16)9-12-14(2,18-3)10-7-5-6-8-11(10)15-12/h5-9,15H,4H2,1-3H3/b12-9-.
What are the key properties of ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate?
ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate has a molecular weight of 263.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-methyl-3-methylsulfanyl-1H-indol-2-ylidene)acetate is sourced from PubChem (CID 13409173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).