hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium

C15H14Cl3N2O5+ — CID 87925118

IUPAChydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium
SMILESC[N+](O)=C=C1C(Cl)=Nc2cc(Cl)c(Cl)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C15H14Cl3N2O5/c1-20(24)3-5-9-7(19-15(5)18)2-6(16)11(17)10(9)14-13(23)12(22)8(4-21)25-14/h2,8,12-14,21-24H,4H2,1H3/q+1/t8-,12-,13-,14+/m1/s1
InChIKeyUXKWCKMLEGQLDA-OJICRYGUSA-N
MW408.65 g/mol
LogP1.51
Rot. Bonds2

About hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium

hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium (PubChem CID 87925118) has the molecular formula C15H14Cl3N2O5+ and a molecular weight of 408.65 g/mol. Its IUPAC name is hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium.

Molecular Properties

Compound Namehydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium
PubChem CID87925118
Molecular FormulaC15H14Cl3N2O5+
Molecular Weight408.65 g/mol
Exact Mass407.00
IUPAC Namehydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium
SMILESC[N+](O)=C=C1C(Cl)=Nc2cc(Cl)c(Cl)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C15H14Cl3N2O5/c1-20(24)3-5-9-7(19-15(5)18)2-6(16)11(17)10(9)14-13(23)12(22)8(4-21)25-14/h2,8,12-14,21-24H,4H2,1H3/q+1/t8-,12-,13-,14+/m1/s1
InChIKeyUXKWCKMLEGQLDA-OJICRYGUSA-N
XLogP1.51
TPSA105.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.65
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium?
The IUPAC name of hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium (CID 87925118) is hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium.
What is the SMILES notation for hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium?
The canonical SMILES for hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium is C[N+](O)=C=C1C(Cl)=Nc2cc(Cl)c(Cl)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21.
What is the InChIKey of hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium?
The InChIKey is UXKWCKMLEGQLDA-OJICRYGUSA-N. The full InChI is InChI=1S/C15H14Cl3N2O5/c1-20(24)3-5-9-7(19-15(5)18)2-6(16)11(17)10(9)14-13(23)12(22)8(4-21)25-14/h2,8,12-14,21-24H,4H2,1H3/q+1/t8-,12-,13-,14+/m1/s1.
What are the key properties of hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium?
hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium has a molecular weight of 408.65 g/mol, XLogP of 1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-[[2,5,6-trichloro-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-ylidene]methylidene]azanium is sourced from PubChem (CID 87925118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).