2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride

C20H22ClNO — CID 134151427

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CC1CCN1CCc2ccccc2C1
InChIInChI=1S/C20H21NO.ClH/c22-20-17(13-16-6-3-4-8-19(16)20)10-12-21-11-9-15-5-1-2-7-18(15)14-21;/h1-8,17H,9-14H2;1H
InChIKeyCPHLFSOSYDLNIN-UHFFFAOYSA-N
MW327.85 g/mol
LogP3.91
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 134151427) has the molecular formula C20H22ClNO and a molecular weight of 327.85 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
PubChem CID134151427
Molecular FormulaC20H22ClNO
Molecular Weight327.85 g/mol
Exact Mass327.14
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CC1CCN1CCc2ccccc2C1
InChIInChI=1S/C20H21NO.ClH/c22-20-17(13-16-6-3-4-8-19(16)20)10-12-21-11-9-15-5-1-2-7-18(15)14-21;/h1-8,17H,9-14H2;1H
InChIKeyCPHLFSOSYDLNIN-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride (CID 134151427) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride is Cl.O=C1c2ccccc2CC1CCN1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is CPHLFSOSYDLNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO.ClH/c22-20-17(13-16-6-3-4-8-19(16)20)10-12-21-11-9-15-5-1-2-7-18(15)14-21;/h1-8,17H,9-14H2;1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 134151427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).