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

C15H19NO2 — CID 2309433

IUPACethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/N(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/b13-10+
InChIKeyQVDQLOOAPLLJQR-JLHYYAGUSA-N
MW245.32 g/mol
LogP2.86
Rot. Bonds2

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

ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate (PubChem CID 2309433) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
PubChem CID2309433
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/N(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/b13-10+
InChIKeyQVDQLOOAPLLJQR-JLHYYAGUSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate (CID 2309433) is ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate is CCOC(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate?
The InChIKey is QVDQLOOAPLLJQR-JLHYYAGUSA-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/b13-10+.
What are the key properties of ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate?
ethyl (2E)-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 (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate is sourced from PubChem (CID 2309433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).