3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C33H25F3N4O — CID 126303888

About 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126303888) has the molecular formula C33H25F3N4O and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126303888
• Molecular Formula: C33H25F3N4O
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.20
• IUPAC Name: 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: Cc1cccc(Cn2c(C)c(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)c3ccccc32)c1
• InChI: InChI=1S/C33H25F3N4O/c1-21-9-7-10-23(17-21)20-39-22(2)28(26-13-4-6-16-30(26)39)19-37-40-31(24-11-8-12-25(18-24)33(34,35)36)38-29-15-5-3-14-27(29)32(40)41/h3-19H,20H2,1-2H3
• InChIKey: MFOCFAJZSYTYFY-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126303888) is 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1cccc(Cn2c(C)c(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)c3ccccc32)c1.

What is the InChIKey of 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is MFOCFAJZSYTYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N4O/c1-21-9-7-10-23(17-21)20-39-22(2)28(26-13-4-6-16-30(26)39)19-37-40-31(24-11-8-12-25(18-24)33(34,35)36)38-29-15-5-3-14-27(29)32(40)41/h3-19H,20H2,1-2H3.

What are the key properties of 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 550.58 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126303888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).