1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone

C25H20ClFN2O — CID 141315133

IUPAC1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccc(F)cc12)N1CCc2ccccc2C1c1cccc(Cl)c1
InChIInChI=1S/C25H20ClFN2O/c26-19-6-3-5-17(12-19)25-21-7-2-1-4-16(21)10-11-29(25)24(30)13-18-15-28-23-9-8-20(27)14-22(18)23/h1-9,12,14-15,25,28H,10-11,13H2
InChIKeyUSDZCPSCTVBLLA-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.68
Rot. Bonds3

About 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone

1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone (PubChem CID 141315133) has the molecular formula C25H20ClFN2O and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone
PubChem CID141315133
Molecular FormulaC25H20ClFN2O
Molecular Weight418.90 g/mol
Exact Mass418.12
IUPAC Name1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccc(F)cc12)N1CCc2ccccc2C1c1cccc(Cl)c1
InChIInChI=1S/C25H20ClFN2O/c26-19-6-3-5-17(12-19)25-21-7-2-1-4-16(21)10-11-29(25)24(30)13-18-15-28-23-9-8-20(27)14-22(18)23/h1-9,12,14-15,25,28H,10-11,13H2
InChIKeyUSDZCPSCTVBLLA-UHFFFAOYSA-N
XLogP5.68
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 141396351
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
2-[2-(5-chloro-1H-indol-3-yl)acetyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110633057
3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 174673356
[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone
CID 141315129
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-fluoro-1H-indol-3-yl)ethanone
CID 127264792
3-(3-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazin-2-one
CID 110656819
2-(5-fluoro-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110700238
2-(5-fluoro-1H-indol-3-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425118
2-(5-fluoro-1H-indol-3-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 113209348
N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384265

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone (CID 141315133) is 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccc(F)cc12)N1CCc2ccccc2C1c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone?
The InChIKey is USDZCPSCTVBLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O/c26-19-6-3-5-17(12-19)25-21-7-2-1-4-16(21)10-11-29(25)24(30)13-18-15-28-23-9-8-20(27)14-22(18)23/h1-9,12,14-15,25,28H,10-11,13H2.
What are the key properties of 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone?
1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone has a molecular weight of 418.90 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone is sourced from PubChem (CID 141315133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).