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

C32H22ClF3N4O — CID 126294075

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

3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126294075) has the molecular formula C32H22ClF3N4O and a molecular weight of 571.00 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126294075
• Molecular Formula: C32H22ClF3N4O
• Molecular Weight: 571.00 g/mol
• Exact Mass: 570.14
• IUPAC Name: 3-[[1-[(2-chlorophenyl)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)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C32H22ClF3N4O/c1-20-26(24-12-4-7-16-29(24)39(20)19-22-9-2-5-14-27(22)33)18-37-40-30(21-10-8-11-23(17-21)32(34,35)36)38-28-15-6-3-13-25(28)31(40)41/h2-18H,19H2,1H3
• InChIKey: ARHYBHSRXCHVSX-UHFFFAOYSA-N
• XLogP: 7.93
• 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	571.00
LogP ≤ 5	7.93
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-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126294075) is 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[1-[(2-chlorophenyl)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)c2ccccc2n1Cc1ccccc1Cl.

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

The InChIKey is ARHYBHSRXCHVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClF3N4O/c1-20-26(24-12-4-7-16-29(24)39(20)19-22-9-2-5-14-27(22)33)18-37-40-30(21-10-8-11-23(17-21)32(34,35)36)38-28-15-6-3-13-25(28)31(40)41/h2-18H,19H2,1H3.

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

3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 571.00 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126294075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).