2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one

C23H16N2O2 — CID 170908147

IUPAC2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one
SMILESO=C1C(/C=N/c2cccc(/N=C/c3ccccc3)c2)=C(O)c2ccccc21
InChIInChI=1S/C23H16N2O2/c26-22-19-11-4-5-12-20(19)23(27)21(22)15-25-18-10-6-9-17(13-18)24-14-16-7-2-1-3-8-16/h1-15,26H/b24-14+,25-15+
InChIKeySDPHJGUWTGYNTK-KOJZRSEWSA-N
MW352.39 g/mol
LogP5.31
Rot. Bonds4

About 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one

2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one (PubChem CID 170908147) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one
PubChem CID170908147
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one
SMILESO=C1C(/C=N/c2cccc(/N=C/c3ccccc3)c2)=C(O)c2ccccc21
InChIInChI=1S/C23H16N2O2/c26-22-19-11-4-5-12-20(19)23(27)21(22)15-25-18-10-6-9-17(13-18)24-14-16-7-2-1-3-8-16/h1-15,26H/b24-14+,25-15+
InChIKeySDPHJGUWTGYNTK-KOJZRSEWSA-N
XLogP5.31
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one (CID 170908147) is 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one is O=C1C(/C=N/c2cccc(/N=C/c3ccccc3)c2)=C(O)c2ccccc21.
What is the InChIKey of 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one?
The InChIKey is SDPHJGUWTGYNTK-KOJZRSEWSA-N. The full InChI is InChI=1S/C23H16N2O2/c26-22-19-11-4-5-12-20(19)23(27)21(22)15-25-18-10-6-9-17(13-18)24-14-16-7-2-1-3-8-16/h1-15,26H/b24-14+,25-15+.
What are the key properties of 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one?
2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one has a molecular weight of 352.39 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 170908147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).