2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one

C32H24IN3O — CID 6247514

IUPAC2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(/C=C/c3cn(Cc4ccccc4)c4ccccc34)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C32H24IN3O/c1-22-8-7-11-26(18-22)36-31(34-29-16-15-25(33)19-28(29)32(36)37)17-14-24-21-35(20-23-9-3-2-4-10-23)30-13-6-5-12-27(24)30/h2-19,21H,20H2,1H3/b17-14+
InChIKeyKKAJEBWTYMFFIA-SAPNQHFASA-N
MW593.47 g/mol
LogP7.47
Rot. Bonds5

About 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one

2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 6247514) has the molecular formula C32H24IN3O and a molecular weight of 593.47 g/mol. Its IUPAC name is 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one
PubChem CID6247514
Molecular FormulaC32H24IN3O
Molecular Weight593.47 g/mol
Exact Mass593.10
IUPAC Name2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(/C=C/c3cn(Cc4ccccc4)c4ccccc34)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C32H24IN3O/c1-22-8-7-11-26(18-22)36-31(34-29-16-15-25(33)19-28(29)32(36)37)17-14-24-21-35(20-23-9-3-2-4-10-23)30-13-6-5-12-27(24)30/h2-19,21H,20H2,1H3/b17-14+
InChIKeyKKAJEBWTYMFFIA-SAPNQHFASA-N
XLogP7.47
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.47
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one (CID 6247514) is 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(/C=C/c3cn(Cc4ccccc4)c4ccccc34)nc3ccc(I)cc3c2=O)c1.
What is the InChIKey of 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is KKAJEBWTYMFFIA-SAPNQHFASA-N. The full InChI is InChI=1S/C32H24IN3O/c1-22-8-7-11-26(18-22)36-31(34-29-16-15-25(33)19-28(29)32(36)37)17-14-24-21-35(20-23-9-3-2-4-10-23)30-13-6-5-12-27(24)30/h2-19,21H,20H2,1H3/b17-14+.
What are the key properties of 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one?
2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 593.47 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-benzylindol-3-yl)ethenyl]-6-iodo-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 6247514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).