2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one

C24H16BrN3O2 — CID 135451289

IUPAC2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(/C=C3\C(=O)Nc4ccc(Br)cc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H16BrN3O2/c1-14-5-4-6-16(11-14)28-22(26-20-8-3-2-7-17(20)24(28)30)13-19-18-12-15(25)9-10-21(18)27-23(19)29/h2-13H,1H3,(H,27,29)/b19-13-
InChIKeyYCXCITMUHUSPEW-UYRXBGFRSA-N
MW458.32 g/mol
LogP4.95
Rot. Bonds2

About 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 135451289) has the molecular formula C24H16BrN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID135451289
Molecular FormulaC24H16BrN3O2
Molecular Weight458.32 g/mol
Exact Mass457.04
IUPAC Name2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(/C=C3\C(=O)Nc4ccc(Br)cc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H16BrN3O2/c1-14-5-4-6-16(11-14)28-22(26-20-8-3-2-7-17(20)24(28)30)13-19-18-12-15(25)9-10-21(18)27-23(19)29/h2-13H,1H3,(H,27,29)/b19-13-
InChIKeyYCXCITMUHUSPEW-UYRXBGFRSA-N
XLogP4.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one (CID 135451289) is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(/C=C3\C(=O)Nc4ccc(Br)cc43)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is YCXCITMUHUSPEW-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H16BrN3O2/c1-14-5-4-6-16(11-14)28-22(26-20-8-3-2-7-17(20)24(28)30)13-19-18-12-15(25)9-10-21(18)27-23(19)29/h2-13H,1H3,(H,27,29)/b19-13-.
What are the key properties of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 458.32 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 135451289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).