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

C29H25F3N4O — CID 126301504

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

3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126301504) has the molecular formula C29H25F3N4O and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126301504
• Molecular Formula: C29H25F3N4O
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: CC(C)(C)Cn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C29H25F3N4O/c1-28(2,3)18-35-17-20(22-11-5-7-14-25(22)35)16-33-36-26(19-9-8-10-21(15-19)29(30,31)32)34-24-13-6-4-12-23(24)27(36)37/h4-17H,18H2,1-3H3
• InChIKey: DUHZWBQQARTDLX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	6.97
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-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126301504) is 3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CC(C)(C)Cn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21.

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

The InChIKey is DUHZWBQQARTDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O/c1-28(2,3)18-35-17-20(22-11-5-7-14-25(22)35)16-33-36-26(19-9-8-10-21(15-19)29(30,31)32)34-24-13-6-4-12-23(24)27(36)37/h4-17H,18H2,1-3H3.

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

3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 502.54 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126301504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).