4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde

C15H8Cl3NO2 — CID 118810434

IUPAC4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cc(-c3c(Cl)ccc(Cl)c3Cl)cc(O)c12
InChIInChI=1S/C15H8Cl3NO2/c16-9-1-2-10(17)15(18)13(9)7-3-11-14(12(21)4-7)8(6-20)5-19-11/h1-6,19,21H
InChIKeyJYQVICLIOIWEHY-UHFFFAOYSA-N
MW340.59 g/mol
LogP5.31
Rot. Bonds2

About 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde

4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde (PubChem CID 118810434) has the molecular formula C15H8Cl3NO2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde
PubChem CID118810434
Molecular FormulaC15H8Cl3NO2
Molecular Weight340.59 g/mol
Exact Mass338.96
IUPAC Name4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cc(-c3c(Cl)ccc(Cl)c3Cl)cc(O)c12
InChIInChI=1S/C15H8Cl3NO2/c16-9-1-2-10(17)15(18)13(9)7-3-11-14(12(21)4-7)8(6-20)5-19-11/h1-6,19,21H
InChIKeyJYQVICLIOIWEHY-UHFFFAOYSA-N
XLogP5.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde (CID 118810434) is 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2cc(-c3c(Cl)ccc(Cl)c3Cl)cc(O)c12.
What is the InChIKey of 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde?
The InChIKey is JYQVICLIOIWEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3NO2/c16-9-1-2-10(17)15(18)13(9)7-3-11-14(12(21)4-7)8(6-20)5-19-11/h1-6,19,21H.
What are the key properties of 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde?
4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde has a molecular weight of 340.59 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2,3,6-trichlorophenyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 118810434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).