1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one

C21H22N2O3 — CID 10427954

IUPAC1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccccc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)18(24)13-23-17-12-15(26-4)10-11-16(17)19(22-23)20(25)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyWRCQLSNKTOWYNJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one

1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 10427954) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one
PubChem CID10427954
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccccc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)18(24)13-23-17-12-15(26-4)10-11-16(17)19(22-23)20(25)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyWRCQLSNKTOWYNJ-UHFFFAOYSA-N
XLogP3.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid
CID 11737836
1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 10317635
1-(3-benzoyl-6-methoxyindazol-1-yl)propan-2-one
CID 71010883
1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 10092024
(1-benzyl-6-methoxyindazol-3-yl)-phenylmethanone
CID 10472547
ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate
CID 11512544
1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one
CID 71024133
2-[3-(4-fluorobenzoyl)-6-methoxyindazol-1-yl]acetic acid
CID 170857608
[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate
CID 11531938
1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 142896049
2-[3-(4-methoxybenzoyl)-6-methylindazol-1-yl]acetic acid
CID 170857578
2-(3-benzoyl-6-methoxyindazol-1-yl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 10003042

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one (CID 10427954) is 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)c3ccccc3)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is WRCQLSNKTOWYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)18(24)13-23-17-12-15(26-4)10-11-16(17)19(22-23)20(25)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3.
What are the key properties of 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one?
1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 350.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10427954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).