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

C33H27N3O — CID 4274749

IUPAC2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(C=Cc3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C33H27N3O/c1-23-11-10-14-26(21-23)36-32(34-30-17-8-6-16-29(30)33(36)37)20-19-27-24(2)35(22-25-12-4-3-5-13-25)31-18-9-7-15-28(27)31/h3-21H,22H2,1-2H3
InChIKeyPJMLTWPPWJHGIT-UHFFFAOYSA-N
MW481.60 g/mol
LogP7.18
Rot. Bonds5

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

2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 4274749) 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-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID4274749
Molecular FormulaC33H27N3O
Molecular Weight481.60 g/mol
Exact Mass481.22
IUPAC Name2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(C=Cc3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C33H27N3O/c1-23-11-10-14-26(21-23)36-32(34-30-17-8-6-16-29(30)33(36)37)20-19-27-24(2)35(22-25-12-4-3-5-13-25)31-18-9-7-15-28(27)31/h3-21H,22H2,1-2H3
InChIKeyPJMLTWPPWJHGIT-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-(4-methylphenyl)quinazolin-4-one
CID 4274684
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
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-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one
CID 6247514
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
CID 20966987
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 92912509
3-[2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzamide
CID 118858186
2-cyclohexyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126291997
3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303888
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 92912504
3-(3-ethylphenyl)-2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinazolin-4-one;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 137106077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one (CID 4274749) is 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(C=Cc3c(C)n(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is PJMLTWPPWJHGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O/c1-23-11-10-14-26(21-23)36-32(34-30-17-8-6-16-29(30)33(36)37)20-19-27-24(2)35(22-25-12-4-3-5-13-25)31-18-9-7-15-28(27)31/h3-21H,22H2,1-2H3.
What are the key properties of 2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-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-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 4274749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).