2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde

C14H11Cl3FNO4 — CID 5273003

IUPAC2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1c(Cl)n([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H11Cl3FNO4/c15-7-1-5-6(4-20)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(3-18)23-14/h1-2,4,10-12,14,21-22H,3H2/t10-,11-,12-,14-/m1/s1
InChIKeyMAEINUIQSYLOSS-HKUMRIAESA-N
MW382.60 g/mol
LogP3.00
Rot. Bonds3

About 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde

2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde (PubChem CID 5273003) has the molecular formula C14H11Cl3FNO4 and a molecular weight of 382.60 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde
PubChem CID5273003
Molecular FormulaC14H11Cl3FNO4
Molecular Weight382.60 g/mol
Exact Mass380.97
IUPAC Name2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1c(Cl)n([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H11Cl3FNO4/c15-7-1-5-6(4-20)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(3-18)23-14/h1-2,4,10-12,14,21-22H,3H2/t10-,11-,12-,14-/m1/s1
InChIKeyMAEINUIQSYLOSS-HKUMRIAESA-N
XLogP3.00
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde?
The IUPAC name of 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde (CID 5273003) is 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde.
What is the SMILES notation for 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde?
The canonical SMILES for 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde is O=Cc1c(Cl)n([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde?
The InChIKey is MAEINUIQSYLOSS-HKUMRIAESA-N. The full InChI is InChI=1S/C14H11Cl3FNO4/c15-7-1-5-6(4-20)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(3-18)23-14/h1-2,4,10-12,14,21-22H,3H2/t10-,11-,12-,14-/m1/s1.
What are the key properties of 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde?
2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde has a molecular weight of 382.60 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde is sourced from PubChem (CID 5273003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).