2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one

C31H22ClN3O — CID 3755492

IUPAC2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2cn(Cc3ccccc3)c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C31H22ClN3O/c32-24-15-17-25(18-16-24)35-30(33-28-12-6-4-11-27(28)31(35)36)19-14-23-21-34(20-22-8-2-1-3-9-22)29-13-7-5-10-26(23)29/h1-19,21H,20H2
InChIKeyUJTVDXNDOMIGSS-UHFFFAOYSA-N
MW487.99 g/mol
LogP7.21
Rot. Bonds5

About 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one

2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one (PubChem CID 3755492) has the molecular formula C31H22ClN3O and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one
PubChem CID3755492
Molecular FormulaC31H22ClN3O
Molecular Weight487.99 g/mol
Exact Mass487.15
IUPAC Name2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2cn(Cc3ccccc3)c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C31H22ClN3O/c32-24-15-17-25(18-16-24)35-30(33-28-12-6-4-11-27(28)31(35)36)19-14-23-21-34(20-22-8-2-1-3-9-22)29-13-7-5-10-26(23)29/h1-19,21H,20H2
InChIKeyUJTVDXNDOMIGSS-UHFFFAOYSA-N
XLogP7.21
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-benzylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 2870092
2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one
CID 6247514
3-(4-chlorophenyl)-2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinazolin-4-one
CID 143457841
2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 4274684
3-(4-hydroxyphenyl)-2-[(Z)-2-(2-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 135984240
3-(4-bromophenyl)-2-(2-naphthalen-1-ylethenyl)quinazolin-4-one
CID 554530
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
3-(3-chlorophenyl)-2-[2-(2-chlorophenyl)ethenyl]quinazolin-4-one
CID 2965083
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile
CID 3927697
(5E)-5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 44714573

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one (CID 3755492) is 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(C=Cc2cn(Cc3ccccc3)c3ccccc23)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one?
The InChIKey is UJTVDXNDOMIGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O/c32-24-15-17-25(18-16-24)35-30(33-28-12-6-4-11-27(28)31(35)36)19-14-23-21-34(20-22-8-2-1-3-9-22)29-13-7-5-10-26(23)29/h1-19,21H,20H2.
What are the key properties of 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one?
2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one has a molecular weight of 487.99 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 3755492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).