3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one

C27H23N3O — CID 3849018

IUPAC3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
SMILESCc1c(C=Cc2nc3ccccc3c(=O)n2Cc2ccccc2)c2ccccc2n1C
InChIInChI=1S/C27H23N3O/c1-19-21(22-12-7-9-15-25(22)29(19)2)16-17-26-28-24-14-8-6-13-23(24)27(31)30(26)18-20-10-4-3-5-11-20/h3-17H,18H2,1-2H3
InChIKeyBUOAQQQNIHWMLZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.42
Rot. Bonds4

About 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one

3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one (PubChem CID 3849018) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
PubChem CID3849018
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
SMILESCc1c(C=Cc2nc3ccccc3c(=O)n2Cc2ccccc2)c2ccccc2n1C
InChIInChI=1S/C27H23N3O/c1-19-21(22-12-7-9-15-25(22)29(19)2)16-17-26-28-24-14-8-6-13-23(24)27(31)30(26)18-20-10-4-3-5-11-20/h3-17H,18H2,1-2H3
InChIKeyBUOAQQQNIHWMLZ-UHFFFAOYSA-N
XLogP5.42
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 92912504
2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 23606618
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 92912509
2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 4274684
2-[2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
CID 4274749
3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
CID 53245550
2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-methylquinazolin-4-one
CID 2880240
3-(3-hydroxypropyl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
CID 2966521
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
2-[2-(1-benzylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 2870092
3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 135408354

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one (CID 3849018) is 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one is Cc1c(C=Cc2nc3ccccc3c(=O)n2Cc2ccccc2)c2ccccc2n1C.
What is the InChIKey of 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one?
The InChIKey is BUOAQQQNIHWMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O/c1-19-21(22-12-7-9-15-25(22)29(19)2)16-17-26-28-24-14-8-6-13-23(24)27(31)30(26)18-20-10-4-3-5-11-20/h3-17H,18H2,1-2H3.
What are the key properties of 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one?
3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one has a molecular weight of 405.50 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 3849018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).