2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23ClN2O5 — CID 78011482

IUPAC2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCn1cc2cc(Cc3cc(C4OC(CO)C(O)C(O)C4O)ccc3Cl)ccc2n1
InChIInChI=1S/C21H23ClN2O5/c1-24-9-14-7-11(2-5-16(14)23-24)6-13-8-12(3-4-15(13)22)21-20(28)19(27)18(26)17(10-25)29-21/h2-5,7-9,17-21,25-28H,6,10H2,1H3
InChIKeyXVTWJHWSEKRPPR-UHFFFAOYSA-N
MW418.88 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78011482) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78011482
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCn1cc2cc(Cc3cc(C4OC(CO)C(O)C(O)C4O)ccc3Cl)ccc2n1
InChIInChI=1S/C21H23ClN2O5/c1-24-9-14-7-11(2-5-16(14)23-24)6-13-8-12(3-4-15(13)22)21-20(28)19(27)18(26)17(10-25)29-21/h2-5,7-9,17-21,25-28H,6,10H2,1H3
InChIKeyXVTWJHWSEKRPPR-UHFFFAOYSA-N
XLogP1.33
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-3-[(1-ethylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011483
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085540
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59426745
5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one
CID 70857322
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70897602
1-[6-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 52914182
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414
2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123776206

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78011482) is 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cn1cc2cc(Cc3cc(C4OC(CO)C(O)C(O)C4O)ccc3Cl)ccc2n1.
What is the InChIKey of 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XVTWJHWSEKRPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-24-9-14-7-11(2-5-16(14)23-24)6-13-8-12(3-4-15(13)22)21-20(28)19(27)18(26)17(10-25)29-21/h2-5,7-9,17-21,25-28H,6,10H2,1H3.
What are the key properties of 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 418.88 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78011482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).