1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione

C21H20N2O2 — CID 84553706

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione
SMILESO=C(CCC(=O)n1ccc2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C21H20N2O2/c24-20(22-13-11-16-5-1-2-7-18(16)15-22)9-10-21(25)23-14-12-17-6-3-4-8-19(17)23/h1-8,12,14H,9-11,13,15H2
InChIKeyZUQJUEINLXXMDU-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.65
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione

1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione (PubChem CID 84553706) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione
PubChem CID84553706
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione
SMILESO=C(CCC(=O)n1ccc2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C21H20N2O2/c24-20(22-13-11-16-5-1-2-7-18(16)15-22)9-10-21(25)23-14-12-17-6-3-4-8-19(17)23/h1-8,12,14H,9-11,13,15H2
InChIKeyZUQJUEINLXXMDU-UHFFFAOYSA-N
XLogP3.65
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-indol-1-ylethanone
CID 39338416
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
4-indol-1-yl-4-oxobutanamide
CID 84553197
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
methyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-4-carboxylate
CID 84551886
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
4-indol-1-yl-N-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 84557053
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione (CID 84553706) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione is O=C(CCC(=O)n1ccc2ccccc21)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione?
The InChIKey is ZUQJUEINLXXMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-20(22-13-11-16-5-1-2-7-18(16)15-22)9-10-21(25)23-14-12-17-6-3-4-8-19(17)23/h1-8,12,14H,9-11,13,15H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione has a molecular weight of 332.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-indol-1-ylbutane-1,4-dione is sourced from PubChem (CID 84553706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).