ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate

C15H15NO3 — CID 134966925

IUPACethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate
SMILESCCOC(=O)C#CC1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C15H15NO3/c1-4-19-13(17)9-10-15(2)11-7-5-6-8-12(11)16(3)14(15)18/h5-8H,4H2,1-3H3
InChIKeyGVCQMTFREBXWNY-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.49
Rot. Bonds1

About ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate

ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate (PubChem CID 134966925) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate
PubChem CID134966925
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate
SMILESCCOC(=O)C#CC1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C15H15NO3/c1-4-19-13(17)9-10-15(2)11-7-5-6-8-12(11)16(3)14(15)18/h5-8H,4H2,1-3H3
InChIKeyGVCQMTFREBXWNY-UHFFFAOYSA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethyl 1,3-dimethyl-2-methylideneindole-3-carboxylate
CID 22486115
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate
CID 175471699
ethyl 4-[(E)-2-(1,3-dimethyl-2-oxoindol-3-yl)ethenyl]benzoate
CID 135068479
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate
CID 134853623
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
2-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-ethyl-N-methylacetamide
CID 95550196

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate (CID 134966925) is ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate is CCOC(=O)C#CC1(C)C(=O)N(C)c2ccccc21.
What is the InChIKey of ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate?
The InChIKey is GVCQMTFREBXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-4-19-13(17)9-10-15(2)11-7-5-6-8-12(11)16(3)14(15)18/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate?
ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate has a molecular weight of 257.29 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate is sourced from PubChem (CID 134966925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).