(2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22ClNO6 — CID 11166046

IUPAC(2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(Cl)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22ClNO6/c22-13-6-4-11(5-7-13)8-12-9-23-14-2-1-3-15(17(12)14)28-21-20(27)19(26)18(25)16(10-24)29-21/h1-7,9,16,18-21,23-27H,8,10H2/t16-,18-,19+,20-,21-/m1/s1
InChIKeyDLVLZNPDTGAHNM-QNDFHXLGSA-N
MW419.86 g/mol
LogP1.59
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11166046) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11166046
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name(2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(Cl)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22ClNO6/c22-13-6-4-11(5-7-13)8-12-9-23-14-2-1-3-15(17(12)14)28-21-20(27)19(26)18(25)16(10-24)29-21/h1-7,9,16,18-21,23-27H,8,10H2/t16-,18-,19+,20-,21-/m1/s1
InChIKeyDLVLZNPDTGAHNM-QNDFHXLGSA-N
XLogP1.59
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11166046) is (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(Cl)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DLVLZNPDTGAHNM-QNDFHXLGSA-N. The full InChI is InChI=1S/C21H22ClNO6/c22-13-6-4-11(5-7-13)8-12-9-23-14-2-1-3-15(17(12)14)28-21-20(27)19(26)18(25)16(10-24)29-21/h1-7,9,16,18-21,23-27H,8,10H2/t16-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 419.86 g/mol, XLogP of 1.59, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[3-[(4-chlorophenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11166046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).