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

C16H18Cl3N3O4 — CID 58354147

IUPAC2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
SMILESCN(C)N=Cc1c(Cl)n(C2OC(CO)C(O)C2O)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
InChIKeySLOWIEFADADHMU-UHFFFAOYSA-N
MW422.70 g/mol
LogP2.11
Rot. Bonds4

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

2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol (PubChem CID 58354147) has the molecular formula C16H18Cl3N3O4 and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
PubChem CID58354147
Molecular FormulaC16H18Cl3N3O4
Molecular Weight422.70 g/mol
Exact Mass421.04
IUPAC Name2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
SMILESCN(C)N=Cc1c(Cl)n(C2OC(CO)C(O)C2O)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
InChIKeySLOWIEFADADHMU-UHFFFAOYSA-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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Related Compounds

2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
CID 21149142
N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide
CID 46877281
(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol
CID 67990838
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl acetate
CID 3012567
[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate
CID 141114602
5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 100926517
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol (CID 58354147) is 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol is CN(C)N=Cc1c(Cl)n(C2OC(CO)C(O)C2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol?
The InChIKey is SLOWIEFADADHMU-UHFFFAOYSA-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.
What are the key properties of 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(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 2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 58354147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).