2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

C22H24ClNO4 — CID 123369809

IUPAC2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCn1ccc2cc(Cc3cc(C4OC(CO)CC(O)C4O)ccc3Cl)ccc21
InChIInChI=1S/C22H24ClNO4/c1-24-7-6-14-8-13(2-5-19(14)24)9-16-10-15(3-4-18(16)23)22-21(27)20(26)11-17(12-25)28-22/h2-8,10,17,20-22,25-27H,9,11-12H2,1H3
InChIKeyNBVGKTGVXULGAH-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.97
Rot. Bonds4

About 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123369809) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123369809
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCn1ccc2cc(Cc3cc(C4OC(CO)CC(O)C4O)ccc3Cl)ccc21
InChIInChI=1S/C22H24ClNO4/c1-24-7-6-14-8-13(2-5-19(14)24)9-16-10-15(3-4-18(16)23)22-21(27)20(26)11-17(12-25)28-22/h2-8,10,17,20-22,25-27H,9,11-12H2,1H3
InChIKeyNBVGKTGVXULGAH-UHFFFAOYSA-N
XLogP2.97
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
6-(hydroxymethyl)-2-[4-methoxy-3-[(4-methylphenyl)methyl]phenyl]oxane-3,4-diol
CID 163887720
(2S,3R,4S,6S)-2-[4-chloro-3-[[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 126607090
2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011482
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
CID 163761528
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one
CID 91242028
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
CID 143726250
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-(3-fluorophenyl)-6-(hydroxymethyl)oxane-3,4-diol
CID 123741782
6-(hydroxymethyl)-2-[7-[(3-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4-diol
CID 123789280
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
CID 144637146
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 123369809) is 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is Cn1ccc2cc(Cc3cc(C4OC(CO)CC(O)C4O)ccc3Cl)ccc21.
What is the InChIKey of 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is NBVGKTGVXULGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-24-7-6-14-8-13(2-5-19(14)24)9-16-10-15(3-4-18(16)23)22-21(27)20(26)11-17(12-25)28-22/h2-8,10,17,20-22,25-27H,9,11-12H2,1H3.
What are the key properties of 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 401.89 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123369809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).