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

C14H11Cl3N4O4 — CID 5273001

IUPAC1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H11Cl3N4O4/c15-7-1-5-6(4-22)13(17)21(9(5)2-8(7)16)14-12(24)11(23)10(25-14)3-19-20-18/h1-2,4,10-12,14,23-24H,3H2/t10-,11-,12-,14-/m1/s1
InChIKeyLKUJKHJDZZJMGB-HKUMRIAESA-N
MW405.63 g/mol
LogP3.34
Rot. Bonds4

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

1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde (PubChem CID 5273001) has the molecular formula C14H11Cl3N4O4 and a molecular weight of 405.63 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde
PubChem CID5273001
Molecular FormulaC14H11Cl3N4O4
Molecular Weight405.63 g/mol
Exact Mass403.98
IUPAC Name1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H11Cl3N4O4/c15-7-1-5-6(4-22)13(17)21(9(5)2-8(7)16)14-12(24)11(23)10(25-14)3-19-20-18/h1-2,4,10-12,14,23-24H,3H2/t10-,11-,12-,14-/m1/s1
InChIKeyLKUJKHJDZZJMGB-HKUMRIAESA-N
XLogP3.34
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde (CID 5273001) is 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde is [N-]=[N+]=NC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde?
The InChIKey is LKUJKHJDZZJMGB-HKUMRIAESA-N. The full InChI is InChI=1S/C14H11Cl3N4O4/c15-7-1-5-6(4-22)13(17)21(9(5)2-8(7)16)14-12(24)11(23)10(25-14)3-19-20-18/h1-2,4,10-12,14,23-24H,3H2/t10-,11-,12-,14-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde?
1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde has a molecular weight of 405.63 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde is sourced from PubChem (CID 5273001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).