3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C32H21Br2F3N4O — CID 126297443

About 3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126297443) has the molecular formula C32H21Br2F3N4O and a molecular weight of 694.35 g/mol. Its IUPAC name is 3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126297443
• Molecular Formula: C32H21Br2F3N4O
• Molecular Weight: 694.35 g/mol
• Exact Mass: 692.00
• IUPAC Name: 3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: Cc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(Br)cc1Br
• InChI: InChI=1S/C32H21Br2F3N4O/c1-19-26(24-9-3-5-12-29(24)40(19)18-21-13-14-23(33)16-27(21)34)17-38-41-30(20-7-6-8-22(15-20)32(35,36)37)39-28-11-4-2-10-25(28)31(41)42/h2-17H,18H2,1H3
• InChIKey: AMMOPLAVBGZPAX-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.35
LogP ≤ 5	8.80
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-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126297443) is 3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(Br)cc1Br.

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

The InChIKey is AMMOPLAVBGZPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Br2F3N4O/c1-19-26(24-9-3-5-12-29(24)40(19)18-21-13-14-23(33)16-27(21)34)17-38-41-30(20-7-6-8-22(15-20)32(35,36)37)39-28-11-4-2-10-25(28)31(41)42/h2-17H,18H2,1H3.

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

3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 694.35 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126297443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).