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

C16H18Cl3N3O4 — CID 46877267

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
SMILESCN(C)/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C16H18Cl3N3O4/c1-21(2)20-5-8-7-3-9(17)10(18)4-11(7)22(15(8)19)16-14(25)13(24)12(6-23)26-16/h3-5,12-14,16,23-25H,6H2,1-2H3/b20-5+/t12-,13-,14-,16?/m1/s1
InChIKeySLOWIEFADADHMU-QLAZDHKRSA-N
MW422.70 g/mol
LogP2.11
Rot. Bonds4

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol (PubChem CID 46877267) has the molecular formula C16H18Cl3N3O4 and a molecular weight of 422.70 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
PubChem CID46877267
Molecular FormulaC16H18Cl3N3O4
Molecular Weight422.70 g/mol
Exact Mass421.04
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
SMILESCN(C)/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C16H18Cl3N3O4/c1-21(2)20-5-8-7-3-9(17)10(18)4-11(7)22(15(8)19)16-14(25)13(24)12(6-23)26-16/h3-5,12-14,16,23-25H,6H2,1-2H3/b20-5+/t12-,13-,14-,16?/m1/s1
InChIKeySLOWIEFADADHMU-QLAZDHKRSA-N
XLogP2.11
TPSA90.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol (CID 46877267) is (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]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)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol is CN(C)/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol?
The InChIKey is SLOWIEFADADHMU-QLAZDHKRSA-N. The full InChI is InChI=1S/C16H18Cl3N3O4/c1-21(2)20-5-8-7-3-9(17)10(18)4-11(7)22(15(8)19)16-14(25)13(24)12(6-23)26-16/h3-5,12-14,16,23-25H,6H2,1-2H3/b20-5+/t12-,13-,14-,16?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol has a molecular weight of 422.70 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 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)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 46877267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).