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

C22H24N2O4 — CID 10317635

IUPAC1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(CO)cc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C22H24N2O4/c1-22(2,3)19(26)12-24-18-11-16(28-4)9-10-17(18)20(23-24)21(27)15-7-5-14(13-25)6-8-15/h5-11,25H,12-13H2,1-4H3
InChIKeyQIVJIERSVOKHTN-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.38
Rot. Bonds6

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

1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 10317635) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID10317635
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(CO)cc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C22H24N2O4/c1-22(2,3)19(26)12-24-18-11-16(28-4)9-10-17(18)20(23-24)21(27)15-7-5-14(13-25)6-8-15/h5-11,25H,12-13H2,1-4H3
InChIKeyQIVJIERSVOKHTN-UHFFFAOYSA-N
XLogP3.38
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (CID 10317635) is 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)c3ccc(CO)cc3)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is QIVJIERSVOKHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2,3)19(26)12-24-18-11-16(28-4)9-10-17(18)20(23-24)21(27)15-7-5-14(13-25)6-8-15/h5-11,25H,12-13H2,1-4H3.
What are the key properties of 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 380.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10317635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).