methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate

C16H16Cl3N3O6 — CID 46877280

IUPACmethyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C16H16Cl3N3O6/c1-27-16(26)21-20-4-7-6-2-8(17)9(18)3-10(6)22(14(7)19)15-13(25)12(24)11(5-23)28-15/h2-4,11-13,15,23-25H,5H2,1H3,(H,21,26)/b20-4+/t11-,12-,13-,15?/m1/s1
InChIKeyMXTKNBDNTCUQMV-PJOJEWOPSA-N
MW452.68 g/mol
LogP1.90
Rot. Bonds4

About methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate

methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate (PubChem CID 46877280) has the molecular formula C16H16Cl3N3O6 and a molecular weight of 452.68 g/mol. Its IUPAC name is methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate
PubChem CID46877280
Molecular FormulaC16H16Cl3N3O6
Molecular Weight452.68 g/mol
Exact Mass451.01
IUPAC Namemethyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C16H16Cl3N3O6/c1-27-16(26)21-20-4-7-6-2-8(17)9(18)3-10(6)22(14(7)19)15-13(25)12(24)11(5-23)28-15/h2-4,11-13,15,23-25H,5H2,1H3,(H,21,26)/b20-4+/t11-,12-,13-,15?/m1/s1
InChIKeyMXTKNBDNTCUQMV-PJOJEWOPSA-N
XLogP1.90
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate with MolForge

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Related Compounds

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)-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-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
[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea
CID 46877276
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate (CID 46877280) is methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate is COC(=O)N/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 methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate?
The InChIKey is MXTKNBDNTCUQMV-PJOJEWOPSA-N. The full InChI is InChI=1S/C16H16Cl3N3O6/c1-27-16(26)21-20-4-7-6-2-8(17)9(18)3-10(6)22(14(7)19)15-13(25)12(24)11(5-23)28-15/h2-4,11-13,15,23-25H,5H2,1H3,(H,21,26)/b20-4+/t11-,12-,13-,15?/m1/s1.
What are the key properties of methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate has a molecular weight of 452.68 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 46877280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).