1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one

C23H26N2O — CID 102364516

IUPAC1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one
SMILESO=C1Cc2ccccc2N1CC/C=C/CCN1CCc2ccccc2C1
InChIInChI=1S/C23H26N2O/c26-23-17-20-10-5-6-12-22(20)25(23)15-8-2-1-7-14-24-16-13-19-9-3-4-11-21(19)18-24/h1-6,9-12H,7-8,13-18H2/b2-1+
InChIKeyZTJGIOBVCNIDTE-OWOJBTEDSA-N
MW346.47 g/mol
LogP3.97
Rot. Bonds6

About 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one

1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one (PubChem CID 102364516) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one
PubChem CID102364516
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one
SMILESO=C1Cc2ccccc2N1CC/C=C/CCN1CCc2ccccc2C1
InChIInChI=1S/C23H26N2O/c26-23-17-20-10-5-6-12-22(20)25(23)15-8-2-1-7-14-24-16-13-19-9-3-4-11-21(19)18-24/h1-6,9-12H,7-8,13-18H2/b2-1+
InChIKeyZTJGIOBVCNIDTE-OWOJBTEDSA-N
XLogP3.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.97
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 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one?
The IUPAC name of 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one (CID 102364516) is 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one.
What is the SMILES notation for 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one?
The canonical SMILES for 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one is O=C1Cc2ccccc2N1CC/C=C/CCN1CCc2ccccc2C1.
What is the InChIKey of 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one?
The InChIKey is ZTJGIOBVCNIDTE-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H26N2O/c26-23-17-20-10-5-6-12-22(20)25(23)15-8-2-1-7-14-24-16-13-19-9-3-4-11-21(19)18-24/h1-6,9-12H,7-8,13-18H2/b2-1+.
What are the key properties of 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one?
1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one has a molecular weight of 346.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one is sourced from PubChem (CID 102364516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).