3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one

C20H14N2O2 — CID 135457763

IUPAC3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one
SMILESCc1cc(/N=C/C2=C(O)c3ccccc3C2=O)c2ccccc2n1
InChIInChI=1S/C20H14N2O2/c1-12-10-18(15-8-4-5-9-17(15)22-12)21-11-16-19(23)13-6-2-3-7-14(13)20(16)24/h2-11,23H,1H3/b21-11+
InChIKeyVAQCZRJHUNGLIK-SRZZPIQSSA-N
MW314.34 g/mol
LogP4.41
Rot. Bonds2

About 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one

3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one (PubChem CID 135457763) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one
PubChem CID135457763
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one
SMILESCc1cc(/N=C/C2=C(O)c3ccccc3C2=O)c2ccccc2n1
InChIInChI=1S/C20H14N2O2/c1-12-10-18(15-8-4-5-9-17(15)22-12)21-11-16-19(23)13-6-2-3-7-14(13)20(16)24/h2-11,23H,1H3/b21-11+
InChIKeyVAQCZRJHUNGLIK-SRZZPIQSSA-N
XLogP4.41
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.41
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 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one (CID 135457763) is 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one is Cc1cc(/N=C/C2=C(O)c3ccccc3C2=O)c2ccccc2n1.
What is the InChIKey of 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one?
The InChIKey is VAQCZRJHUNGLIK-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-12-10-18(15-8-4-5-9-17(15)22-12)21-11-16-19(23)13-6-2-3-7-14(13)20(16)24/h2-11,23H,1H3/b21-11+.
What are the key properties of 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one?
3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one has a molecular weight of 314.34 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one is sourced from PubChem (CID 135457763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).