1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone

C18H16N2O2 — CID 868596

IUPAC1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone
SMILESCC(=O)n1c(/C=N/Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C18H16N2O2/c1-13(21)20-16-10-6-5-9-15(16)18(22)17(20)12-19-11-14-7-3-2-4-8-14/h2-10,12,22H,11H2,1H3/b19-12+
InChIKeyMLJRBBMYCCYUMM-XDHOZWIPSA-N
MW292.34 g/mol
LogP3.63
Rot. Bonds3

About 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone

1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone (PubChem CID 868596) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone
PubChem CID868596
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone
SMILESCC(=O)n1c(/C=N/Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C18H16N2O2/c1-13(21)20-16-10-6-5-9-15(16)18(22)17(20)12-19-11-14-7-3-2-4-8-14/h2-10,12,22H,11H2,1H3/b19-12+
InChIKeyMLJRBBMYCCYUMM-XDHOZWIPSA-N
XLogP3.63
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone?
The IUPAC name of 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone (CID 868596) is 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone?
The canonical SMILES for 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone is CC(=O)n1c(/C=N/Cc2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone?
The InChIKey is MLJRBBMYCCYUMM-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13(21)20-16-10-6-5-9-15(16)18(22)17(20)12-19-11-14-7-3-2-4-8-14/h2-10,12,22H,11H2,1H3/b19-12+.
What are the key properties of 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone?
1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzyliminomethyl)-3-hydroxyindol-1-yl]ethanone is sourced from PubChem (CID 868596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).