3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one

C25H19N3O — CID 135408354

IUPAC3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C25H19N3O/c29-25-21-11-5-7-13-23(21)27-24(28(25)17-18-8-2-1-3-9-18)15-14-19-16-26-22-12-6-4-10-20(19)22/h1-16,26H,17H2/b15-14+
InChIKeyPCSYKZWCMFGCNU-CCEZHUSRSA-N
MW377.45 g/mol
LogP5.10
Rot. Bonds4

About 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one

3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one (PubChem CID 135408354) has the molecular formula C25H19N3O and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
PubChem CID135408354
Molecular FormulaC25H19N3O
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C25H19N3O/c29-25-21-11-5-7-13-23(21)27-24(28(25)17-18-8-2-1-3-9-18)15-14-19-16-26-22-12-6-4-10-20(19)22/h1-16,26H,17H2/b15-14+
InChIKeyPCSYKZWCMFGCNU-CCEZHUSRSA-N
XLogP5.10
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
CID 3313252
3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 3568539
3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
CID 53245550
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 4978929
2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one
CID 2909271
2-[2-(1-benzylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 2870092
3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
CID 3849018
6-bromo-2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylquinazolin-4-one
CID 135538321
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 3125241
3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 53245568

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one (CID 135408354) is 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one?
The InChIKey is PCSYKZWCMFGCNU-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H19N3O/c29-25-21-11-5-7-13-23(21)27-24(28(25)17-18-8-2-1-3-9-18)15-14-19-16-26-22-12-6-4-10-20(19)22/h1-16,26H,17H2/b15-14+.
What are the key properties of 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one?
3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one has a molecular weight of 377.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 135408354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).