1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one

C23H26N2O4 — CID 10092024

IUPAC1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(CCO)cc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)20(27)14-25-19-13-17(29-4)9-10-18(19)21(24-25)22(28)16-7-5-15(6-8-16)11-12-26/h5-10,13,26H,11-12,14H2,1-4H3
InChIKeyFYDFLYDOCOGDSQ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.43
Rot. Bonds7

About 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one

1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 10092024) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID10092024
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(CCO)cc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)20(27)14-25-19-13-17(29-4)9-10-18(19)21(24-25)22(28)16-7-5-15(6-8-16)11-12-26/h5-10,13,26H,11-12,14H2,1-4H3
InChIKeyFYDFLYDOCOGDSQ-UHFFFAOYSA-N
XLogP3.43
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 10317635
1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one
CID 10427954
ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate
CID 11512544
1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid
CID 11737836
1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one
CID 71024133
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-fluorobenzoyl)-6-methoxyindazol-1-yl]acetic acid
CID 170857608
1-(3-benzoyl-6-methoxyindazol-1-yl)propan-2-one
CID 71010883
[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate
CID 11531938
(1-benzyl-6-methoxyindazol-3-yl)-phenylmethanone
CID 10472547
2-[3-(4-methoxybenzoyl)-6-methylindazol-1-yl]acetic acid
CID 170857578
[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate
CID 11662057

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (CID 10092024) is 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)c3ccc(CCO)cc3)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is FYDFLYDOCOGDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(2,3)20(27)14-25-19-13-17(29-4)9-10-18(19)21(24-25)22(28)16-7-5-15(6-8-16)11-12-26/h5-10,13,26H,11-12,14H2,1-4H3.
What are the key properties of 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 394.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10092024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).