methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate

C17H21NO4 — CID 167311104

IUPACmethyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate
SMILESC=C(OCC)c1cc2c(cc1C(=O)OC)C(C)(C)C(=O)N2C
InChIInChI=1S/C17H21NO4/c1-7-22-10(2)11-9-14-13(8-12(11)15(19)21-6)17(3,4)16(20)18(14)5/h8-9H,2,7H2,1,3-6H3
InChIKeyLKPWDYFMMASALW-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.73
Rot. Bonds4

About methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate

methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate (PubChem CID 167311104) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate
PubChem CID167311104
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate
SMILESC=C(OCC)c1cc2c(cc1C(=O)OC)C(C)(C)C(=O)N2C
InChIInChI=1S/C17H21NO4/c1-7-22-10(2)11-9-14-13(8-12(11)15(19)21-6)17(3,4)16(20)18(14)5/h8-9H,2,7H2,1,3-6H3
InChIKeyLKPWDYFMMASALW-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Methyl 1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole-5-carboxylate
CID 15145785
(E)-3-(4-tert-butylphenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
CID 56835085
1-Allyl-3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid methyl ester
CID 5100549
2-methylpropyl 2-(3,4-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 983721
methyl 2-{4-[(2-methylpropoxy)carbonyl]phenyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 1117033
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 17474103
Methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 155806369
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 4-(5-methyl-2-oxo-1-pyridinyl)benzoate
CID 164610868
Methyl 3-(2,2-difluoroethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
CID 102365011
Methyl 3-(2-fluoroethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
CID 177853318
methyl 1,3-dioxo-2-{4-[(pentyloxy)carbonyl]phenyl}-2,3-dihydro-1H-isoindole-5-carboxylate
CID 2259939
1-(1,1-Dimethylethyl) 5-methyl 2,3-dihydro-1H-indole-1,5-dicarboxylate
CID 9814190

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate?
The IUPAC name of methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate (CID 167311104) is methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate.
What is the SMILES notation for methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate?
The canonical SMILES for methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate is C=C(OCC)c1cc2c(cc1C(=O)OC)C(C)(C)C(=O)N2C.
What is the InChIKey of methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate?
The InChIKey is LKPWDYFMMASALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-7-22-10(2)11-9-14-13(8-12(11)15(19)21-6)17(3,4)16(20)18(14)5/h8-9H,2,7H2,1,3-6H3.
What are the key properties of methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate?
methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate is sourced from PubChem (CID 167311104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).