3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

C31H22N4O3 — CID 126407705

IUPAC3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C31H22N4O3/c36-31-25-11-4-6-12-26(25)33-30(22-8-2-1-3-9-22)35(31)32-17-23-19-34(27-13-7-5-10-24(23)27)18-21-14-15-28-29(16-21)38-20-37-28/h1-17,19H,18,20H2
InChIKeyLANUGXSGYPDFHL-UHFFFAOYSA-N
MW498.54 g/mol
LogP5.68
Rot. Bonds5

About 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126407705) has the molecular formula C31H22N4O3 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126407705
Molecular FormulaC31H22N4O3
Molecular Weight498.54 g/mol
Exact Mass498.17
IUPAC Name3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C31H22N4O3/c36-31-25-11-4-6-12-26(25)33-30(22-8-2-1-3-9-22)35(31)32-17-23-19-34(27-13-7-5-10-24(23)27)18-21-14-15-28-29(16-21)38-20-37-28/h1-17,19H,18,20H2
InChIKeyLANUGXSGYPDFHL-UHFFFAOYSA-N
XLogP5.68
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407233
3-[(1-ethylindol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290786
3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126301504
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408857
2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126303432
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126301160
2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126310571
3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126313374
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292847
3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306389
6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126296546
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5126923

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (CID 126407705) is 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12.
What is the InChIKey of 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is LANUGXSGYPDFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O3/c36-31-25-11-4-6-12-26(25)33-30(22-8-2-1-3-9-22)35(31)32-17-23-19-34(27-13-7-5-10-24(23)27)18-21-14-15-28-29(16-21)38-20-37-28/h1-17,19H,18,20H2.
What are the key properties of 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 498.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126407705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).