(2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride

C20H16ClNO — CID 166209931

IUPAC(2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride
SMILESCC1/C(=C\c2cccc3cnccc23)C(=O)c2ccccc21.Cl
InChIInChI=1S/C20H15NO.ClH/c1-13-16-7-2-3-8-18(16)20(22)19(13)11-14-5-4-6-15-12-21-10-9-17(14)15;/h2-13H,1H3;1H/b19-11+;
InChIKeyMDZWMYYZPJUENT-YLFUTEQJSA-N
MW321.81 g/mol
LogP5.04
Rot. Bonds1

About (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride

(2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride (PubChem CID 166209931) has the molecular formula C20H16ClNO and a molecular weight of 321.81 g/mol. Its IUPAC name is (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride
PubChem CID166209931
Molecular FormulaC20H16ClNO
Molecular Weight321.81 g/mol
Exact Mass321.09
IUPAC Name(2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride
SMILESCC1/C(=C\c2cccc3cnccc23)C(=O)c2ccccc21.Cl
InChIInChI=1S/C20H15NO.ClH/c1-13-16-7-2-3-8-18(16)20(22)19(13)11-14-5-4-6-15-12-21-10-9-17(14)15;/h2-13H,1H3;1H/b19-11+;
InChIKeyMDZWMYYZPJUENT-YLFUTEQJSA-N
XLogP5.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride?
The IUPAC name of (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride (CID 166209931) is (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride.
What is the SMILES notation for (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride?
The canonical SMILES for (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride is CC1/C(=C\c2cccc3cnccc23)C(=O)c2ccccc21.Cl.
What is the InChIKey of (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride?
The InChIKey is MDZWMYYZPJUENT-YLFUTEQJSA-N. The full InChI is InChI=1S/C20H15NO.ClH/c1-13-16-7-2-3-8-18(16)20(22)19(13)11-14-5-4-6-15-12-21-10-9-17(14)15;/h2-13H,1H3;1H/b19-11+;.
What are the key properties of (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride?
(2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(isoquinolin-5-ylmethylidene)-3-methyl-3H-inden-1-one;hydrochloride is sourced from PubChem (CID 166209931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).