2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one

C25H18BrN3O3 — CID 5291940

IUPAC2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C3\C(=O)N(C)c4ccc(Br)cc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H18BrN3O3/c1-28-22-11-10-15(26)12-19(22)20(24(28)30)14-23-27-21-9-4-3-8-18(21)25(31)29(23)16-6-5-7-17(13-16)32-2/h3-14H,1-2H3/b20-14-
InChIKeyQQLMZADZMWGKOY-ZHZULCJRSA-N
MW488.34 g/mol
LogP4.67
Rot. Bonds3

About 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one

2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 5291940) has the molecular formula C25H18BrN3O3 and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID5291940
Molecular FormulaC25H18BrN3O3
Molecular Weight488.34 g/mol
Exact Mass487.05
IUPAC Name2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C3\C(=O)N(C)c4ccc(Br)cc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H18BrN3O3/c1-28-22-11-10-15(26)12-19(22)20(24(28)30)14-23-27-21-9-4-3-8-18(21)25(31)29(23)16-6-5-7-17(13-16)32-2/h3-14H,1-2H3/b20-14-
InChIKeyQQLMZADZMWGKOY-ZHZULCJRSA-N
XLogP4.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one (CID 5291940) is 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(/C=C3\C(=O)N(C)c4ccc(Br)cc43)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is QQLMZADZMWGKOY-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H18BrN3O3/c1-28-22-11-10-15(26)12-19(22)20(24(28)30)14-23-27-21-9-4-3-8-18(21)25(31)29(23)16-6-5-7-17(13-16)32-2/h3-14H,1-2H3/b20-14-.
What are the key properties of 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 488.34 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 5291940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).