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

C16H16Cl3N3O4 — CID 87925147

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol
SMILESCN(C)N=C=C1C(Cl)=Nc2cc(Cl)c(Cl)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C16H16Cl3N3O4/c1-22(2)20-4-6-10-8(21-16(6)19)3-7(17)12(18)11(10)15-14(25)13(24)9(5-23)26-15/h3,9,13-15,23-25H,5H2,1-2H3/t9-,13-,14-,15+/m1/s1
InChIKeyTYKCOFPVMZBMLY-QUAZDUCUSA-N
MW420.68 g/mol
LogP1.96
Rot. Bonds3

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

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol (PubChem CID 87925147) has the molecular formula C16H16Cl3N3O4 and a molecular weight of 420.68 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol
PubChem CID87925147
Molecular FormulaC16H16Cl3N3O4
Molecular Weight420.68 g/mol
Exact Mass419.02
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol
SMILESCN(C)N=C=C1C(Cl)=Nc2cc(Cl)c(Cl)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C16H16Cl3N3O4/c1-22(2)20-4-6-10-8(21-16(6)19)3-7(17)12(18)11(10)15-14(25)13(24)9(5-23)26-15/h3,9,13-15,23-25H,5H2,1-2H3/t9-,13-,14-,15+/m1/s1
InChIKeyTYKCOFPVMZBMLY-QUAZDUCUSA-N
XLogP1.96
TPSA97.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 51.96
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,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol (CID 87925147) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol is CN(C)N=C=C1C(Cl)=Nc2cc(Cl)c(Cl)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol?
The InChIKey is TYKCOFPVMZBMLY-QUAZDUCUSA-N. The full InChI is InChI=1S/C16H16Cl3N3O4/c1-22(2)20-4-6-10-8(21-16(6)19)3-7(17)12(18)11(10)15-14(25)13(24)9(5-23)26-15/h3,9,13-15,23-25H,5H2,1-2H3/t9-,13-,14-,15+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol has a molecular weight of 420.68 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methylidene]indol-4-yl]oxolane-3,4-diol is sourced from PubChem (CID 87925147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).