ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate

C13H14FNO4 — CID 162342797

IUPACethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)C1(F)C(=O)N(C)c2ccc(OC)cc21
InChIInChI=1S/C13H14FNO4/c1-4-19-12(17)13(14)9-7-8(18-3)5-6-10(9)15(2)11(13)16/h5-7H,4H2,1-3H3
InChIKeyKNCVWNDRJCVLEJ-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.40
Rot. Bonds3

About ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate

ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate (PubChem CID 162342797) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
PubChem CID162342797
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)C1(F)C(=O)N(C)c2ccc(OC)cc21
InChIInChI=1S/C13H14FNO4/c1-4-19-12(17)13(14)9-7-8(18-3)5-6-10(9)15(2)11(13)16/h5-7H,4H2,1-3H3
InChIKeyKNCVWNDRJCVLEJ-UHFFFAOYSA-N
XLogP1.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
CID 56945773
3-bromo-5-methoxy-1,3-dimethylindol-2-one
CID 163653219
ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate
CID 39353516
ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate
CID 101274716
2-[(3R)-5-methoxy-1,3-dimethyl-2-oxoindol-3-yl]acetaldehyde
CID 24950980
ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
CID 139040136
ethyl 2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-3a-(trimethylsilylamino)-1H-pyrrolo[3,4-b]indole-8b-carboxylate
CID 91741804
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
(3R)-1'-(4-fluorobenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104137
(3S)-1'-(3,5-dimethoxybenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104144
N-[(3-benzamido-5-methoxy-1-methyl-2-oxoindol-3-yl)methyl]benzamide
CID 171636455

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate?
The IUPAC name of ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate (CID 162342797) is ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate?
The canonical SMILES for ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate is CCOC(=O)C1(F)C(=O)N(C)c2ccc(OC)cc21.
What is the InChIKey of ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate?
The InChIKey is KNCVWNDRJCVLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-4-19-12(17)13(14)9-7-8(18-3)5-6-10(9)15(2)11(13)16/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate?
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate has a molecular weight of 267.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate is sourced from PubChem (CID 162342797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).