methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate

C18H17NO4S — CID 3820975

IUPACmethyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(N2CCc3ccccc32)=CC1=O
InChIInChI=1S/C18H17NO4S/c1-23-18(22)7-9-24-17-11-15(20)14(10-16(17)21)19-8-6-12-4-2-3-5-13(12)19/h2-5,10-11H,6-9H2,1H3
InChIKeyDSXRPEQIRLVJEB-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.27
Rot. Bonds5

About methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate

methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (PubChem CID 3820975) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
PubChem CID3820975
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namemethyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC(=O)C(N2CCc3ccccc32)=CC1=O
InChIInChI=1S/C18H17NO4S/c1-23-18(22)7-9-24-17-11-15(20)14(10-16(17)21)19-8-6-12-4-2-3-5-13(12)19/h2-5,10-11H,6-9H2,1H3
InChIKeyDSXRPEQIRLVJEB-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate with MolForge

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Related Compounds

(3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2372899
(3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2426434
Gdurasyuuuersx-uhfffaoysa-
CID 11652255
Methyl 3-[4-(2,4-dimethylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 3532755
Methyl 3-[[4-(methylphenylamino)-3,6-dioxo-1,4-cyclohexadien-1-yl]thio]-propanoate
CID 4314010
Methyl 3-[4-(2-methylanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate
CID 5175275
Dimethyl 2-[2-(1-ethyl-3-oxoindol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 60086492
1-[2-prop-1-enyl-5-(1,3,3-trimethylindol-2-ylidene)-2H-thiophen-3-yl]ethanone
CID 67850162
(3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2372897
(3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2375399
(3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2375400
(3Z)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2426435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate (CID 3820975) is methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is COC(=O)CCSC1=CC(=O)C(N2CCc3ccccc32)=CC1=O.
What is the InChIKey of methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
The InChIKey is DSXRPEQIRLVJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-23-18(22)7-9-24-17-11-15(20)14(10-16(17)21)19-8-6-12-4-2-3-5-13(12)19/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate?
methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate has a molecular weight of 343.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,3-dihydroindol-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate is sourced from PubChem (CID 3820975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).