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

C28H23F3N4O — CID 126292444

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

3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126292444) has the molecular formula C28H23F3N4O and a molecular weight of 488.51 g/mol. Its IUPAC name is 3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126292444
• Molecular Formula: C28H23F3N4O
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.18
• IUPAC Name: 3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: CC[C@H](C)n1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C28H23F3N4O/c1-3-18(2)34-17-20(22-11-5-7-14-25(22)34)16-32-35-26(19-9-8-10-21(15-19)28(29,30)31)33-24-13-6-4-12-23(24)27(35)36/h4-18H,3H2,1-2H3/t18-/m0/s1
• InChIKey: YGLOAJJQMUWDCJ-SFHVURJKSA-N
• XLogP: 6.89
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	6.89
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-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126292444) is 3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CC[C@H](C)n1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21.

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

The InChIKey is YGLOAJJQMUWDCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23F3N4O/c1-3-18(2)34-17-20(22-11-5-7-14-25(22)34)16-32-35-26(19-9-8-10-21(15-19)28(29,30)31)33-24-13-6-4-12-23(24)27(35)36/h4-18H,3H2,1-2H3/t18-/m0/s1.

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

3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 488.51 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126292444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).