2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one

C33H27N3O — CID 4274684

IUPAC2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(C=Cc3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H27N3O/c1-23-16-18-26(19-17-23)36-32(34-30-14-8-6-13-29(30)33(36)37)21-20-27-24(2)35(22-25-10-4-3-5-11-25)31-15-9-7-12-28(27)31/h3-21H,22H2,1-2H3
InChIKeyIIXBABVIZUKGLZ-UHFFFAOYSA-N
MW481.60 g/mol
LogP7.18
Rot. Bonds5

About 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one

2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 4274684) has the molecular formula C33H27N3O and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
PubChem CID4274684
Molecular FormulaC33H27N3O
Molecular Weight481.60 g/mol
Exact Mass481.22
IUPAC Name2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(C=Cc3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H27N3O/c1-23-16-18-26(19-17-23)36-32(34-30-14-8-6-13-29(30)33(36)37)21-20-27-24(2)35(22-25-10-4-3-5-11-25)31-15-9-7-12-28(27)31/h3-21H,22H2,1-2H3
InChIKeyIIXBABVIZUKGLZ-UHFFFAOYSA-N
XLogP7.18
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
CID 4274749
3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
CID 3849018
2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 23606618
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
3-(4-methylphenyl)-2-(2-thiophen-2-ylethenyl)quinazolin-4-one
CID 15999428
2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 3755492
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 92912509
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 92912504
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
2-[2-(4-ethylphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2957556
3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2870120

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one (CID 4274684) is 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(C=Cc3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is IIXBABVIZUKGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O/c1-23-16-18-26(19-17-23)36-32(34-30-14-8-6-13-29(30)33(36)37)21-20-27-24(2)35(22-25-10-4-3-5-11-25)31-15-9-7-12-28(27)31/h3-21H,22H2,1-2H3.
What are the key properties of 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one?
2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 481.60 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 4274684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).