3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one

C16H21NO2 — CID 142655171

IUPAC3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one
SMILESCC/C=C/CON1C(=O)C(C)(C)c2cccc(C)c21
InChIInChI=1S/C16H21NO2/c1-5-6-7-11-19-17-14-12(2)9-8-10-13(14)16(3,4)15(17)18/h6-10H,5,11H2,1-4H3/b7-6+
InChIKeyVICGJNVUJDKAMD-VOTSOKGWSA-N
MW259.35 g/mol
LogP3.52
Rot. Bonds4

About 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one

3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one (PubChem CID 142655171) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one.

Molecular Properties

Compound Name3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one
PubChem CID142655171
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one
SMILESCC/C=C/CON1C(=O)C(C)(C)c2cccc(C)c21
InChIInChI=1S/C16H21NO2/c1-5-6-7-11-19-17-14-12(2)9-8-10-13(14)16(3,4)15(17)18/h6-10H,5,11H2,1-4H3/b7-6+
InChIKeyVICGJNVUJDKAMD-VOTSOKGWSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one?
The IUPAC name of 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one (CID 142655171) is 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one.
What is the SMILES notation for 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one?
The canonical SMILES for 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one is CC/C=C/CON1C(=O)C(C)(C)c2cccc(C)c21.
What is the InChIKey of 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one?
The InChIKey is VICGJNVUJDKAMD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-6-7-11-19-17-14-12(2)9-8-10-13(14)16(3,4)15(17)18/h6-10H,5,11H2,1-4H3/b7-6+.
What are the key properties of 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one?
3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one has a molecular weight of 259.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-[(E)-pent-2-enoxy]indol-2-one is sourced from PubChem (CID 142655171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).