methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate

C15H15Cl3N2O5 — CID 3012575

IUPACmethyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate
SMILES[H]/N=C(\OC)c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H15Cl3N2O5/c1-24-14(19)10-5-2-6(16)7(17)3-8(5)20(13(10)18)15-12(23)11(22)9(4-21)25-15/h2-3,9,11-12,15,19,21-23H,4H2,1H3/b19-14-/t9-,11-,12-,15-/m1/s1
InChIKeyIDJSIHWAYVGRSY-MDKZOTTHSA-N
MW409.65 g/mol
LogP2.18
Rot. Bonds3

About methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate

methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate (PubChem CID 3012575) has the molecular formula C15H15Cl3N2O5 and a molecular weight of 409.65 g/mol. Its IUPAC name is methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate.

Molecular Properties

Compound Namemethyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate
PubChem CID3012575
Molecular FormulaC15H15Cl3N2O5
Molecular Weight409.65 g/mol
Exact Mass408.00
IUPAC Namemethyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate
SMILES[H]/N=C(\OC)c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H15Cl3N2O5/c1-24-14(19)10-5-2-6(16)7(17)3-8(5)20(13(10)18)15-12(23)11(22)9(4-21)25-15/h2-3,9,11-12,15,19,21-23H,4H2,1H3/b19-14-/t9-,11-,12-,15-/m1/s1
InChIKeyIDJSIHWAYVGRSY-MDKZOTTHSA-N
XLogP2.18
TPSA107.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate?
The IUPAC name of methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate (CID 3012575) is methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate.
What is the SMILES notation for methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate?
The canonical SMILES for methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate is [H]/N=C(\OC)c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate?
The InChIKey is IDJSIHWAYVGRSY-MDKZOTTHSA-N. The full InChI is InChI=1S/C15H15Cl3N2O5/c1-24-14(19)10-5-2-6(16)7(17)3-8(5)20(13(10)18)15-12(23)11(22)9(4-21)25-15/h2-3,9,11-12,15,19,21-23H,4H2,1H3/b19-14-/t9-,11-,12-,15-/m1/s1.
What are the key properties of methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate?
methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate has a molecular weight of 409.65 g/mol, XLogP of 2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate is sourced from PubChem (CID 3012575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).