1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone

C22H26FN2O4P — CID 137397611

IUPAC1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone
SMILESCC(C)COc1ccc(OCC(F)P)cc1Cn1ncc2cc(C(=O)CO)ccc21
InChIInChI=1S/C22H26FN2O4P/c1-14(2)12-29-21-6-4-18(28-13-22(23)30)8-17(21)10-25-19-5-3-15(20(27)11-26)7-16(19)9-24-25/h3-9,14,22,26H,10-13,30H2,1-2H3
InChIKeyIBUPJPDJGUPZTI-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.84
Rot. Bonds10

About 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone

1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone (PubChem CID 137397611) has the molecular formula C22H26FN2O4P and a molecular weight of 432.43 g/mol. Its IUPAC name is 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone
PubChem CID137397611
Molecular FormulaC22H26FN2O4P
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Name1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone
SMILESCC(C)COc1ccc(OCC(F)P)cc1Cn1ncc2cc(C(=O)CO)ccc21
InChIInChI=1S/C22H26FN2O4P/c1-14(2)12-29-21-6-4-18(28-13-22(23)30)8-17(21)10-25-19-5-3-15(20(27)11-26)7-16(19)9-24-25/h3-9,14,22,26H,10-13,30H2,1-2H3
InChIKeyIBUPJPDJGUPZTI-UHFFFAOYSA-N
XLogP3.84
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[[5-hydroxy-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylate
CID 86690440
methyl 1-[[5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylate
CID 86690439
methyl 1-[[2-chloro-5-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylate
CID 86690423
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]indazole
CID 137397184
1-[1-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl]indazol-5-yl]ethanone
CID 147647708
1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 158435558
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
1-[[5-chloro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylic acid
CID 91826286
1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid
CID 71626921
[1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol
CID 137397199
1-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-one
CID 91657177
[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(2-methylpropoxy)phenyl]methanol
CID 23159864

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone (CID 137397611) is 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone is CC(C)COc1ccc(OCC(F)P)cc1Cn1ncc2cc(C(=O)CO)ccc21.
What is the InChIKey of 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone?
The InChIKey is IBUPJPDJGUPZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN2O4P/c1-14(2)12-29-21-6-4-18(28-13-22(23)30)8-17(21)10-25-19-5-3-15(20(27)11-26)7-16(19)9-24-25/h3-9,14,22,26H,10-13,30H2,1-2H3.
What are the key properties of 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone?
1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone has a molecular weight of 432.43 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 137397611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).