3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one

C19H17N3O — CID 138617273

IUPAC3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one
SMILESCn1nc2ccccc2c1C1=NC(C)(C)C(=O)c2ccccc21
InChIInChI=1S/C19H17N3O/c1-19(2)18(23)13-9-5-4-8-12(13)16(20-19)17-14-10-6-7-11-15(14)21-22(17)3/h4-11H,1-3H3
InChIKeyLQYAATFAOZUWLF-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.39
Rot. Bonds1

About 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one

3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one (PubChem CID 138617273) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one
PubChem CID138617273
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one
SMILESCn1nc2ccccc2c1C1=NC(C)(C)C(=O)c2ccccc21
InChIInChI=1S/C19H17N3O/c1-19(2)18(23)13-9-5-4-8-12(13)16(20-19)17-14-10-6-7-11-15(14)21-22(17)3/h4-11H,1-3H3
InChIKeyLQYAATFAOZUWLF-UHFFFAOYSA-N
XLogP3.39
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 138617281
3-fluoro-2-methylindazole
CID 151822934
2,3-dimethylindazole;ethane
CID 142199070
1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
(2-methylindazol-3-yl)boronic acid
CID 57416388
(2-methylindazol-3-yl)-phenylmethanone
CID 11658728
1-(7-bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethyl-4H-isoquinolin-4-ol
CID 126572636
N-methyl-1-(2-methylindazol-3-yl)methanamine
CID 84717612
2-methylindazole-3-carbothioamide
CID 83387103
N-[(2-methylindazol-3-yl)methylidene]hydroxylamine
CID 827989
5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083750
1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione
CID 1238764

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one?
The IUPAC name of 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one (CID 138617273) is 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one is Cn1nc2ccccc2c1C1=NC(C)(C)C(=O)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one?
The InChIKey is LQYAATFAOZUWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-19(2)18(23)13-9-5-4-8-12(13)16(20-19)17-14-10-6-7-11-15(14)21-22(17)3/h4-11H,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one?
3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one has a molecular weight of 303.37 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylindazol-3-yl)isoquinolin-4-one is sourced from PubChem (CID 138617273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).