(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol

C14H13Cl3N2O5 — CID 46876750

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2c(Cl)c(/C=N/O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H13Cl3N2O5/c15-7-1-5-6(3-18-23)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(4-20)24-14/h1-3,10-12,14,20-23H,4H2/b18-3+/t10-,11-,12-,14?/m1/s1
InChIKeyUBWSGUSKNUWCKD-OODWIQGSSA-N
MW395.63 g/mol
LogP2.02
Rot. Bonds3

About (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol (PubChem CID 46876750) has the molecular formula C14H13Cl3N2O5 and a molecular weight of 395.63 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol
PubChem CID46876750
Molecular FormulaC14H13Cl3N2O5
Molecular Weight395.63 g/mol
Exact Mass393.99
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2c(Cl)c(/C=N/O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H13Cl3N2O5/c15-7-1-5-6(3-18-23)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(4-20)24-14/h1-3,10-12,14,20-23H,4H2/b18-3+/t10-,11-,12-,14?/m1/s1
InChIKeyUBWSGUSKNUWCKD-OODWIQGSSA-N
XLogP2.02
TPSA107.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.63
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2,5,6-Trichloro-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-indol-3-yl]-ethanone
CID 5272619
2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carbonitrile
CID 5273005
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
CID 46877261
[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl acetate
CID 46877264
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
CID 46877267
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
CID 46877274
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
CID 46877296
1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
CID 46877299
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
CID 46877305
2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
CID 46877315
[(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 46877318
1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde
CID 46877322

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol (CID 46876750) is (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol is OC[C@H]1OC(n2c(Cl)c(/C=N/O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol?
The InChIKey is UBWSGUSKNUWCKD-OODWIQGSSA-N. The full InChI is InChI=1S/C14H13Cl3N2O5/c15-7-1-5-6(3-18-23)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(4-20)24-14/h1-3,10-12,14,20-23H,4H2/b18-3+/t10-,11-,12-,14?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol has a molecular weight of 395.63 g/mol, XLogP of 2.02, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).