ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate

C15H19NO2 — CID 3275142

IUPACethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
SMILESCCOC(=O)C=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C15H19NO2/c1-5-18-14(17)10-13-15(2,3)11-8-6-7-9-12(11)16(13)4/h6-10H,5H2,1-4H3
InChIKeyQVDQLOOAPLLJQR-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.86
Rot. Bonds2

About ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate

ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate (PubChem CID 3275142) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
PubChem CID3275142
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
SMILESCCOC(=O)C=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C15H19NO2/c1-5-18-14(17)10-13-15(2,3)11-8-6-7-9-12(11)16(13)4/h6-10H,5H2,1-4H3
InChIKeyQVDQLOOAPLLJQR-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 18683943
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate?
The IUPAC name of ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate (CID 3275142) is ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate is CCOC(=O)C=C1N(C)c2ccccc2C1(C)C.
What is the InChIKey of ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate?
The InChIKey is QVDQLOOAPLLJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-18-14(17)10-13-15(2,3)11-8-6-7-9-12(11)16(13)4/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate?
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate has a molecular weight of 245.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate is sourced from PubChem (CID 3275142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).