2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide

C14H14Cl3N3O5 — CID 46877261

IUPAC2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
SMILESN/C(=N\O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H14Cl3N3O5/c15-5-1-4-7(2-6(5)16)20(12(17)9(4)13(18)19-24)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14?/m1/s1
InChIKeyINHHFVHTXSGRGK-OYBGHCQBSA-N
MW410.64 g/mol
LogP1.31
Rot. Bonds3

About 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide

2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide (PubChem CID 46877261) has the molecular formula C14H14Cl3N3O5 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide.

Molecular Properties

Compound Name2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
PubChem CID46877261
Molecular FormulaC14H14Cl3N3O5
Molecular Weight410.64 g/mol
Exact Mass409.00
IUPAC Name2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
SMILESN/C(=N\O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H14Cl3N3O5/c15-5-1-4-7(2-6(5)16)20(12(17)9(4)13(18)19-24)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14?/m1/s1
InChIKeyINHHFVHTXSGRGK-OYBGHCQBSA-N
XLogP1.31
TPSA133.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carbonitrile
CID 5273005
(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-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
CID 46877315
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile
CID 46877323
methyl 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate
CID 46877331
1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2,5,6-trichloro-indole-3-carbonitrile
CID 5273002
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol
CID 46876750
2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde
CID 46877258
1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile
CID 46877260

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide?
The IUPAC name of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide (CID 46877261) is 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide.
What is the SMILES notation for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide?
The canonical SMILES for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide is N/C(=N\O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide?
The InChIKey is INHHFVHTXSGRGK-OYBGHCQBSA-N. The full InChI is InChI=1S/C14H14Cl3N3O5/c15-5-1-4-7(2-6(5)16)20(12(17)9(4)13(18)19-24)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14?/m1/s1.
What are the key properties of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide?
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide has a molecular weight of 410.64 g/mol, XLogP of 1.31, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide is sourced from PubChem (CID 46877261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).