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

C21H22FNO5 — CID 58948007

IUPAC(2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3ccn(Cc4ccc(F)cc4)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22FNO5/c22-15-5-1-12(2-6-15)10-23-8-7-13-3-4-14(9-16(13)23)21-20(27)19(26)18(25)17(11-24)28-21/h1-9,17-21,24-27H,10-11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyHZOZKWLBCOSLRS-ADAARDCZSA-N
MW387.41 g/mol
LogP1.34
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58948007) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58948007
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3ccn(Cc4ccc(F)cc4)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22FNO5/c22-15-5-1-12(2-6-15)10-23-8-7-13-3-4-14(9-16(13)23)21-20(27)19(26)18(25)17(11-24)28-21/h1-9,17-21,24-27H,10-11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyHZOZKWLBCOSLRS-ADAARDCZSA-N
XLogP1.34
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58948007) is (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc3ccn(Cc4ccc(F)cc4)c3c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HZOZKWLBCOSLRS-ADAARDCZSA-N. The full InChI is InChI=1S/C21H22FNO5/c22-15-5-1-12(2-6-15)10-23-8-7-13-3-4-14(9-16(13)23)21-20(27)19(26)18(25)17(11-24)28-21/h1-9,17-21,24-27H,10-11H2/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 387.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58948007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).