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

C25H19N3O2 — CID 135531721

IUPAC2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(/C=C3\C(=O)Nc4ccc(C)cc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H19N3O2/c1-15-6-5-7-17(12-15)28-23(26-21-9-4-3-8-18(21)25(28)30)14-20-19-13-16(2)10-11-22(19)27-24(20)29/h3-14H,1-2H3,(H,27,29)/b20-14-
InChIKeyBLVBGCBMFLJYHV-ZHZULCJRSA-N
MW393.45 g/mol
LogP4.50
Rot. Bonds2

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

2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 135531721) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID135531721
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(/C=C3\C(=O)Nc4ccc(C)cc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H19N3O2/c1-15-6-5-7-17(12-15)28-23(26-21-9-4-3-8-18(21)25(28)30)14-20-19-13-16(2)10-11-22(19)27-24(20)29/h3-14H,1-2H3,(H,27,29)/b20-14-
InChIKeyBLVBGCBMFLJYHV-ZHZULCJRSA-N
XLogP4.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.50
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-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one (CID 135531721) is 2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(/C=C3\C(=O)Nc4ccc(C)cc43)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is BLVBGCBMFLJYHV-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H19N3O2/c1-15-6-5-7-17(12-15)28-23(26-21-9-4-3-8-18(21)25(28)30)14-20-19-13-16(2)10-11-22(19)27-24(20)29/h3-14H,1-2H3,(H,27,29)/b20-14-.
What are the key properties of 2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 393.45 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 135531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).