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

C31H22ClN3O2 — CID 6435974

IUPAC2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(/C=C/c3c(-c4ccc(Cl)cc4)[nH]c4ccccc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H22ClN3O2/c1-37-23-16-14-22(15-17-23)35-29(33-28-9-5-3-7-26(28)31(35)36)19-18-25-24-6-2-4-8-27(24)34-30(25)20-10-12-21(32)13-11-20/h2-19,34H,1H3/b19-18+
InChIKeyROEBJRVOCWILRZ-VHEBQXMUSA-N
MW503.99 g/mol
LogP7.37
Rot. Bonds5

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

2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 6435974) has the molecular formula C31H22ClN3O2 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
PubChem CID6435974
Molecular FormulaC31H22ClN3O2
Molecular Weight503.99 g/mol
Exact Mass503.14
IUPAC Name2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(/C=C/c3c(-c4ccc(Cl)cc4)[nH]c4ccccc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H22ClN3O2/c1-37-23-16-14-22(15-17-23)35-29(33-28-9-5-3-7-26(28)31(35)36)19-18-25-24-6-2-4-8-27(24)34-30(25)20-10-12-21(32)13-11-20/h2-19,34H,1H3/b19-18+
InChIKeyROEBJRVOCWILRZ-VHEBQXMUSA-N
XLogP7.37
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
2-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
3-(4-chlorophenyl)-2-phenoxyquinazolin-4-one
CID 86039228
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265
3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one
CID 10052375
3-(4-chlorophenyl)-2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinazolin-4-one
CID 143457841
2-[2-(2-chlorophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 2900924
3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
2-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-indole
CID 71517931
3-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 2880245

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one (CID 6435974) is 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(/C=C/c3c(-c4ccc(Cl)cc4)[nH]c4ccccc34)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is ROEBJRVOCWILRZ-VHEBQXMUSA-N. The full InChI is InChI=1S/C31H22ClN3O2/c1-37-23-16-14-22(15-17-23)35-29(33-28-9-5-3-7-26(28)31(35)36)19-18-25-24-6-2-4-8-27(24)34-30(25)20-10-12-21(32)13-11-20/h2-19,34H,1H3/b19-18+.
What are the key properties of 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one?
2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 503.99 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 6435974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).