3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one

C23H17NO2 — CID 135488843

IUPAC3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one
SMILESCc1cccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2ccccc2)c1
InChIInChI=1S/C23H17NO2/c1-15-8-7-11-17(14-15)24-21(16-9-3-2-4-10-16)20-22(25)18-12-5-6-13-19(18)23(20)26/h2-14,25H,1H3/b24-21+
InChIKeyVUPGEFDAQNASEK-DARPEHSRSA-N
MW339.39 g/mol
LogP5.28
Rot. Bonds3

About 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one

3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one (PubChem CID 135488843) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one
PubChem CID135488843
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one
SMILESCc1cccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2ccccc2)c1
InChIInChI=1S/C23H17NO2/c1-15-8-7-11-17(14-15)24-21(16-9-3-2-4-10-16)20-22(25)18-12-5-6-13-19(18)23(20)26/h2-14,25H,1H3/b24-21+
InChIKeyVUPGEFDAQNASEK-DARPEHSRSA-N
XLogP5.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.39
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one (CID 135488843) is 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one is Cc1cccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2ccccc2)c1.
What is the InChIKey of 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one?
The InChIKey is VUPGEFDAQNASEK-DARPEHSRSA-N. The full InChI is InChI=1S/C23H17NO2/c1-15-8-7-11-17(14-15)24-21(16-9-3-2-4-10-16)20-22(25)18-12-5-6-13-19(18)23(20)26/h2-14,25H,1H3/b24-21+.
What are the key properties of 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one?
3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one has a molecular weight of 339.39 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-(3-methylphenyl)-C-phenylcarbonimidoyl]inden-1-one is sourced from PubChem (CID 135488843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).