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

C26H20IN3O — CID 6178366

IUPAC6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(/C=C/c2c(C)[nH]c3ccccc23)nc2ccc(I)cc2c1=O
InChIInChI=1S/C26H20IN3O/c1-16-7-3-6-10-24(16)30-25(29-23-13-11-18(27)15-21(23)26(30)31)14-12-19-17(2)28-22-9-5-4-8-20(19)22/h3-15,28H,1-2H3/b14-12+
InChIKeyBEXCXHRMCQLZKR-WYMLVPIESA-N
MW517.37 g/mol
LogP6.26
Rot. Bonds3

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

6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 6178366) has the molecular formula C26H20IN3O and a molecular weight of 517.37 g/mol. Its IUPAC name is 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
PubChem CID6178366
Molecular FormulaC26H20IN3O
Molecular Weight517.37 g/mol
Exact Mass517.07
IUPAC Name6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(/C=C/c2c(C)[nH]c3ccccc23)nc2ccc(I)cc2c1=O
InChIInChI=1S/C26H20IN3O/c1-16-7-3-6-10-24(16)30-25(29-23-13-11-18(27)15-21(23)26(30)31)14-12-19-17(2)28-22-9-5-4-8-20(19)22/h3-15,28H,1-2H3/b14-12+
InChIKeyBEXCXHRMCQLZKR-WYMLVPIESA-N
XLogP6.26
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one (CID 6178366) is 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(/C=C/c2c(C)[nH]c3ccccc23)nc2ccc(I)cc2c1=O.
What is the InChIKey of 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is BEXCXHRMCQLZKR-WYMLVPIESA-N. The full InChI is InChI=1S/C26H20IN3O/c1-16-7-3-6-10-24(16)30-25(29-23-13-11-18(27)15-21(23)26(30)31)14-12-19-17(2)28-22-9-5-4-8-20(19)22/h3-15,28H,1-2H3/b14-12+.
What are the key properties of 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one?
6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 517.37 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 6178366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).