3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one

C25H20N4O2 — CID 135517049

IUPAC3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
SMILESCc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C25H20N4O2/c1-17-8-2-7-13-23(17)31-16-24-28-22-12-6-4-10-20(22)25(30)29(24)27-15-18-14-26-21-11-5-3-9-19(18)21/h2-15,26H,16H2,1H3/b27-15+
InChIKeyXPDHPIQEOSLORD-JFLMPSFJSA-N
MW408.46 g/mol
LogP4.65
Rot. Bonds5

About 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one

3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one (PubChem CID 135517049) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
PubChem CID135517049
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
SMILESCc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C25H20N4O2/c1-17-8-2-7-13-23(17)31-16-24-28-22-12-6-4-10-20(22)25(30)29(24)27-15-18-14-26-21-11-5-3-9-19(18)21/h2-15,26H,16H2,1H3/b27-15+
InChIKeyXPDHPIQEOSLORD-JFLMPSFJSA-N
XLogP4.65
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135549874
2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one
CID 6901031
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 6863529
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 1388574
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 136877458
2-(phenoxymethyl)-3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 1385382
3-[(E)-furan-2-ylmethylideneamino]-2-(naphthalen-1-yloxymethyl)quinazolin-4-one
CID 44822286
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 936802
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1H-indol-3-yl)methanimine
CID 135558233
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126331068
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 936423

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
The IUPAC name of 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one (CID 135517049) is 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
The canonical SMILES for 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one is Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
The InChIKey is XPDHPIQEOSLORD-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-17-8-2-7-13-23(17)31-16-24-28-22-12-6-4-10-20(22)25(30)29(24)27-15-18-14-26-21-11-5-3-9-19(18)21/h2-15,26H,16H2,1H3/b27-15+.
What are the key properties of 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one?
3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one has a molecular weight of 408.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one is sourced from PubChem (CID 135517049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).