1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile

C14H10Cl3N5O3 — CID 46877260

IUPAC1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile
SMILESN#Cc1c(Cl)n(C2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H10Cl3N5O3/c15-7-1-5-6(3-18)13(17)22(9(5)2-8(7)16)14-12(24)11(23)10(25-14)4-20-21-19/h1-2,10-12,14,23-24H,4H2/t10-,11-,12-,14?/m1/s1
InChIKeyGGYPQOMGNBQUHX-ZXRVKKJVSA-N
MW402.63 g/mol
LogP3.40
Rot. Bonds3

About 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile

1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile (PubChem CID 46877260) has the molecular formula C14H10Cl3N5O3 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile.

Molecular Properties

Compound Name1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile
PubChem CID46877260
Molecular FormulaC14H10Cl3N5O3
Molecular Weight402.63 g/mol
Exact Mass400.98
IUPAC Name1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile
SMILESN#Cc1c(Cl)n(C2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H10Cl3N5O3/c15-7-1-5-6(3-18)13(17)22(9(5)2-8(7)16)14-12(24)11(23)10(25-14)4-20-21-19/h1-2,10-12,14,23-24H,4H2/t10-,11-,12-,14?/m1/s1
InChIKeyGGYPQOMGNBQUHX-ZXRVKKJVSA-N
XLogP3.40
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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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
1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde
CID 46877322
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-carbaldehyde
CID 5273001
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
[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea
CID 46877276

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile?
The IUPAC name of 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile (CID 46877260) is 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile.
What is the SMILES notation for 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile?
The canonical SMILES for 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile is N#Cc1c(Cl)n(C2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile?
The InChIKey is GGYPQOMGNBQUHX-ZXRVKKJVSA-N. The full InChI is InChI=1S/C14H10Cl3N5O3/c15-7-1-5-6(3-18)13(17)22(9(5)2-8(7)16)14-12(24)11(23)10(25-14)4-20-21-19/h1-2,10-12,14,23-24H,4H2/t10-,11-,12-,14?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile?
1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile has a molecular weight of 402.63 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile is sourced from PubChem (CID 46877260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).