5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one

C21H22ClNO — CID 135209839

IUPAC5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one
SMILESCC1(CCN2CCc3ccccc3C2)Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C21H22ClNO/c1-21(13-17-12-18(22)6-7-19(17)20(21)24)9-11-23-10-8-15-4-2-3-5-16(15)14-23/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFADWQORANITNMD-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.53
Rot. Bonds3

About 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one

5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one (PubChem CID 135209839) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one.

Molecular Properties

Compound Name5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one
PubChem CID135209839
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one
SMILESCC1(CCN2CCc3ccccc3C2)Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C21H22ClNO/c1-21(13-17-12-18(22)6-7-19(17)20(21)24)9-11-23-10-8-15-4-2-3-5-16(15)14-23/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFADWQORANITNMD-UHFFFAOYSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one 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

5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one
CID 23726012
5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134133604
6-Chloro-1''-phenethylspiro[1,2,3,4-tetrahydronaphthalene-2,4''-(hexahydropyridine)]-1-one
CID 10450758
1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 91864602
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134151427
2-Chloro-10-(2-N,N-dimethylaminoethyl)isoindolo[2,1-a]indol-5-one (33)
CID 129012333
2-[[3-acetyl-1-(o-tolylmethyl)-4H-pyridin-4-yl]methyl]-5-chloro-indan-1-one
CID 118557961
(1-Benzyl-piperidin-4-yl)-(4-chloro-phenyl)-methanone
CID 24747050
(5-Chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone
CID 44825900
(4-Chlorophenyl)-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 162669911
2-tert-butyl-3-methyl-2,3-dihydroisoquinolin-4(1H)-one
CID 44542956
5-chloro-3-[1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
CID 76283714

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one?
The IUPAC name of 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one (CID 135209839) is 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one.
What is the SMILES notation for 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one?
The canonical SMILES for 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one is CC1(CCN2CCc3ccccc3C2)Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one?
The InChIKey is FADWQORANITNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO/c1-21(13-17-12-18(22)6-7-19(17)20(21)24)9-11-23-10-8-15-4-2-3-5-16(15)14-23/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one?
5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one has a molecular weight of 339.87 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3H-inden-1-one is sourced from PubChem (CID 135209839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).