1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one

C23H26N2O4 — CID 142896049

IUPAC1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)C3=CCC=C(CO)C=C3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)20(27)13-25-19-12-17(29-4)10-11-18(19)21(24-25)22(28)16-7-5-6-15(14-26)8-9-16/h6-12,26H,5,13-14H2,1-4H3
InChIKeyLWAYDLGQPRVQTA-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.65
Rot. Bonds6

About 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one

1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 142896049) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID142896049
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)C3=CCC=C(CO)C=C3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)20(27)13-25-19-12-17(29-4)10-11-18(19)21(24-25)22(28)16-7-5-6-15(14-26)8-9-16/h6-12,26H,5,13-14H2,1-4H3
InChIKeyLWAYDLGQPRVQTA-UHFFFAOYSA-N
XLogP3.65
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-3,3-dimethylbutan-2-one
CID 10427954
1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 10092024
[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate
CID 11531938
1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one
CID 71024133
ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate
CID 11512544
1-(3-benzoyl-6-methoxyindazol-1-yl)propan-2-one
CID 71010883
N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
CID 24968309
2-[3-(4-fluorobenzoyl)-6-methoxyindazol-1-yl]acetic acid
CID 170857608
[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate
CID 11662057
N-butyl-2-[3-(2,2-dimethylpropanoyl)-6-methoxyindazol-1-yl]-N-propylacetamide
CID 11740930

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (CID 142896049) is 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)C3=CCC=C(CO)C=C3)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is LWAYDLGQPRVQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(2,3)20(27)13-25-19-12-17(29-4)10-11-18(19)21(24-25)22(28)16-7-5-6-15(14-26)8-9-16/h6-12,26H,5,13-14H2,1-4H3.
What are the key properties of 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 394.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 142896049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).