(2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C13H13F2NO4 — CID 102082491

IUPAC(2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(F)cc(F)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H13F2NO4/c14-6-3-8(15)7-1-2-16(9(7)4-6)13-12(19)11(18)10(5-17)20-13/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13-/m1/s1
InChIKeyHCWUIKNCRDQRPZ-FDYHWXHSSA-N
MW285.25 g/mol
LogP0.53
Rot. Bonds2

About (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 102082491) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID102082491
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name(2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(F)cc(F)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H13F2NO4/c14-6-3-8(15)7-1-2-16(9(7)4-6)13-12(19)11(18)10(5-17)20-13/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13-/m1/s1
InChIKeyHCWUIKNCRDQRPZ-FDYHWXHSSA-N
XLogP0.53
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

Jnj-39933673
CID 24759836
2-(6-Nitroindol-1-yl)oxane-3,4,5-triol
CID 3102995
Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-indol-1-yl-tetrahydro-pyran-3-yl ester
CID 598040
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11654569
(2R,3R,4S,5S,6R)-2-(3-(4-cyclopropylbenzyl)-4,6-difluoro-1H-indol-1-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 24759837
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58186566
3-(4-ethylphenylmethyl)-4-methyl-1-(beta-D-glucopyranosyl)indole
CID 59740011
(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67196949
d5-FITP
CID 72699252
1-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-indole
CID 46937051
1-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-nitro-1H-indole
CID 46937135
d5-PhITP
CID 72699256

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 102082491) is (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ccc3c(F)cc(F)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HCWUIKNCRDQRPZ-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H13F2NO4/c14-6-3-8(15)7-1-2-16(9(7)4-6)13-12(19)11(18)10(5-17)20-13/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 285.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4,6-difluoroindol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 102082491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).