[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate

C20H29N2O6P — CID 11531938

IUPAC[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate
SMILESCOc1ccc2c(C(OP(=O)(OC)OC)=C(C)C)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C20H29N2O6P/c1-13(2)19(28-29(24,26-7)27-8)18-15-10-9-14(25-6)11-16(15)22(21-18)12-17(23)20(3,4)5/h9-11H,12H2,1-8H3
InChIKeyIHWLXWKLJHXACB-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.83
Rot. Bonds8

About [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate

[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate (PubChem CID 11531938) has the molecular formula C20H29N2O6P and a molecular weight of 424.43 g/mol. Its IUPAC name is [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate.

Molecular Properties

Compound Name[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate
PubChem CID11531938
Molecular FormulaC20H29N2O6P
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate
SMILESCOc1ccc2c(C(OP(=O)(OC)OC)=C(C)C)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C20H29N2O6P/c1-13(2)19(28-29(24,26-7)27-8)18-15-10-9-14(25-6)11-16(15)22(21-18)12-17(23)20(3,4)5/h9-11H,12H2,1-8H3
InChIKeyIHWLXWKLJHXACB-UHFFFAOYSA-N
XLogP4.83
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid
CID 11737836
1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one
CID 10427954
[1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
CID 11525606
ditert-butyl [4-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]phenyl]methyl phosphate
CID 11512544
1-[3-[4-(hydroxymethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 10317635
[1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
CID 87601068
1-[3-[4-(2-hydroxyethyl)benzoyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 10092024
1-[3-[5-(hydroxymethyl)cyclohepta-1,4,6-triene-1-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
CID 142896049
1-[6-methoxy-3-[6-(phosphorosooxymethyl)pyridine-3-carbonyl]indazol-1-yl]-3,3-dimethylbutan-2-one
CID 71024133
[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate
CID 11662057
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

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate?
The IUPAC name of [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate (CID 11531938) is [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate.
What is the SMILES notation for [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate?
The canonical SMILES for [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate is COc1ccc2c(C(OP(=O)(OC)OC)=C(C)C)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate?
The InChIKey is IHWLXWKLJHXACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N2O6P/c1-13(2)19(28-29(24,26-7)27-8)18-15-10-9-14(25-6)11-16(15)22(21-18)12-17(23)20(3,4)5/h9-11H,12H2,1-8H3.
What are the key properties of [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate?
[1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate has a molecular weight of 424.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dimethyl phosphate is sourced from PubChem (CID 11531938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).