2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole

C16H19NO — CID 101472976

IUPAC2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole
SMILESC=C(C)/C=C(/OCC)c1cc2ccccc2n1C
InChIInChI=1S/C16H19NO/c1-5-18-16(10-12(2)3)15-11-13-8-6-7-9-14(13)17(15)4/h6-11H,2,5H2,1,3-4H3/b16-10+
InChIKeyVTKHVVLIHQCRQB-MHWRWJLKSA-N
MW241.33 g/mol
LogP4.13
Rot. Bonds4

About 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole

2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole (PubChem CID 101472976) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole.

Molecular Properties

Compound Name2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole
PubChem CID101472976
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole
SMILESC=C(C)/C=C(/OCC)c1cc2ccccc2n1C
InChIInChI=1S/C16H19NO/c1-5-18-16(10-12(2)3)15-11-13-8-6-7-9-14(13)17(15)4/h6-11H,2,5H2,1,3-4H3/b16-10+
InChIKeyVTKHVVLIHQCRQB-MHWRWJLKSA-N
XLogP4.13
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole?
The IUPAC name of 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole (CID 101472976) is 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole.
What is the SMILES notation for 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole?
The canonical SMILES for 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole is C=C(C)/C=C(/OCC)c1cc2ccccc2n1C.
What is the InChIKey of 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole?
The InChIKey is VTKHVVLIHQCRQB-MHWRWJLKSA-N. The full InChI is InChI=1S/C16H19NO/c1-5-18-16(10-12(2)3)15-11-13-8-6-7-9-14(13)17(15)4/h6-11H,2,5H2,1,3-4H3/b16-10+.
What are the key properties of 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole?
2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole has a molecular weight of 241.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-ethoxy-3-methylbuta-1,3-dienyl]-1-methylindole is sourced from PubChem (CID 101472976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).