3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one

C26H19ClIN3O — CID 4917714

IUPAC3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one
SMILESCCn1c(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)cc2ccccc21
InChIInChI=1S/C26H19ClIN3O/c1-2-30-21(15-17-5-3-4-6-24(17)30)12-14-25-29-23-13-9-19(28)16-22(23)26(32)31(25)20-10-7-18(27)8-11-20/h3-16H,2H2,1H3
InChIKeyLQJLXAJKEPCQIS-UHFFFAOYSA-N
MW551.82 g/mol
LogP6.79
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one

3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one (PubChem CID 4917714) has the molecular formula C26H19ClIN3O and a molecular weight of 551.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one
PubChem CID4917714
Molecular FormulaC26H19ClIN3O
Molecular Weight551.82 g/mol
Exact Mass551.03
IUPAC Name3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one
SMILESCCn1c(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)cc2ccccc21
InChIInChI=1S/C26H19ClIN3O/c1-2-30-21(15-17-5-3-4-6-24(17)30)12-14-25-29-23-13-9-19(28)16-22(23)26(32)31(25)20-10-7-18(27)8-11-20/h3-16H,2H2,1H3
InChIKeyLQJLXAJKEPCQIS-UHFFFAOYSA-N
XLogP6.79
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.82
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 3369686
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4872603
3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
CID 5091520
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 3339185
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
2-[2-(1-benzylindol-3-yl)ethenyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 3755492
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 6184102
2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one
CID 6247514

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one (CID 4917714) is 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one is CCn1c(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)cc2ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one?
The InChIKey is LQJLXAJKEPCQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClIN3O/c1-2-30-21(15-17-5-3-4-6-24(17)30)12-14-25-29-23-13-9-19(28)16-22(23)26(32)31(25)20-10-7-18(27)8-11-20/h3-16H,2H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one?
3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one has a molecular weight of 551.82 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 4917714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).