2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H25ClN2O6 — CID 23543177

IUPAC2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(CCc3ccc(Cl)cc3)[nH]nc2c1
InChIInChI=1S/C22H25ClN2O6/c1-11-8-15-18(14(24-25-15)7-4-12-2-5-13(23)6-3-12)16(9-11)30-22-21(29)20(28)19(27)17(10-26)31-22/h2-3,5-6,8-9,17,19-22,26-29H,4,7,10H2,1H3,(H,24,25)
InChIKeyDJFWULIDXOSHRB-UHFFFAOYSA-N
MW448.90 g/mol
LogP1.49
Rot. Bonds6

About 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 23543177) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID23543177
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(CCc3ccc(Cl)cc3)[nH]nc2c1
InChIInChI=1S/C22H25ClN2O6/c1-11-8-15-18(14(24-25-15)7-4-12-2-5-13(23)6-3-12)16(9-11)30-22-21(29)20(28)19(27)17(10-26)31-22/h2-3,5-6,8-9,17,19-22,26-29H,4,7,10H2,1H3,(H,24,25)
InChIKeyDJFWULIDXOSHRB-UHFFFAOYSA-N
XLogP1.49
TPSA128.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-3,4,5-triol
CID 23543190
2-(hydroxymethyl)-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol
CID 23543187
2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol
CID 23543183
2-[[3-[(5-ethylthiophen-2-yl)methyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23543182
2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23543176
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2H-indazol-4-yl]peroxy]oxane-2,4,5-triol
CID 87523632
[6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 23543192
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
CID 68632079
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 23543177) is 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(CCc3ccc(Cl)cc3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DJFWULIDXOSHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-11-8-15-18(14(24-25-15)7-4-12-2-5-13(23)6-3-12)16(9-11)30-22-21(29)20(28)19(27)17(10-26)31-22/h2-3,5-6,8-9,17,19-22,26-29H,4,7,10H2,1H3,(H,24,25).
What are the key properties of 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 448.90 g/mol, XLogP of 1.49, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 23543177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).