ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate

C14H17NO3 — CID 56945773

IUPACethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)C1(C)C(=O)N(C)c2ccc(C)cc21
InChIInChI=1S/C14H17NO3/c1-5-18-13(17)14(3)10-8-9(2)6-7-11(10)15(4)12(14)16/h6-8H,5H2,1-4H3
InChIKeyCOVMVZJWZLGZRK-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.79
Rot. Bonds2

About ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate

ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate (PubChem CID 56945773) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
PubChem CID56945773
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)C1(C)C(=O)N(C)c2ccc(C)cc21
InChIInChI=1S/C14H17NO3/c1-5-18-13(17)14(3)10-8-9(2)6-7-11(10)15(4)12(14)16/h6-8H,5H2,1-4H3
InChIKeyCOVMVZJWZLGZRK-UHFFFAOYSA-N
XLogP1.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate
CID 169194497
diethyl (2R)-1',5-dimethyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403714
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethyl 1,3-dimethyl-2-methylideneindole-3-carboxylate
CID 22486115
1,3,5-trimethyl-3-(triphenylsilylmethyl)indol-2-one
CID 122403973
ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
CID 139040136
N,N-diethyl-1,5-dimethyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxamide
CID 102335112
4-amino-1,4,6-trimethylquinoline-2,3-dione
CID 70795785
3,3,5-trimethyl-1-propylindol-2-one
CID 69481776
3-benzyl-3-hydroxy-1,5-dimethylindol-2-one
CID 10912492
ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 134853136

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate (CID 56945773) is ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate is CCOC(=O)C1(C)C(=O)N(C)c2ccc(C)cc21.
What is the InChIKey of ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate?
The InChIKey is COVMVZJWZLGZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-5-18-13(17)14(3)10-8-9(2)6-7-11(10)15(4)12(14)16/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate?
ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate is sourced from PubChem (CID 56945773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).