4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C24H14BrF3N2O3 — CID 156695729

About 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695729) has the molecular formula C24H14BrF3N2O3 and a molecular weight of 515.29 g/mol. Its IUPAC name is 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 156695729
• Molecular Formula: C24H14BrF3N2O3
• Molecular Weight: 515.29 g/mol
• Exact Mass: 514.01
• IUPAC Name: 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: COc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)Nc2cccc(Br)c21
• InChI: InChI=1S/C24H14BrF3N2O3/c1-32-21-11-15(33-20-8-5-13(12-29)9-17(20)24(26,27)28)7-6-14(21)10-16-22-18(25)3-2-4-19(22)30-23(16)31/h2-11H,1H3,(H,30,31)
• InChIKey: CSIWNQQYCSBQGP-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.29
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695729) is 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)Nc2cccc(Br)c21.

What is the InChIKey of 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is CSIWNQQYCSBQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrF3N2O3/c1-32-21-11-15(33-20-8-5-13(12-29)9-17(20)24(26,27)28)7-6-14(21)10-16-22-18(25)3-2-4-19(22)30-23(16)31/h2-11H,1H3,(H,30,31).

What are the key properties of 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 515.29 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).