1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C26H21F3N2O2 — CID 143273663

About 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 143273663) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

• Compound Name: 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
• PubChem CID: 143273663
• Molecular Formula: C26H21F3N2O2
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.16
• IUPAC Name: 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
• SMILES: CC1CC1Cc1cc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)ccc1O
• InChI: InChI=1S/C26H21F3N2O2/c1-15-11-16(15)12-17-13-20(9-10-23(17)32)31-22-8-3-2-7-21(22)24(25(31)33)30-19-6-4-5-18(14-19)26(27,28)29/h2-10,13-16,32H,11-12H2,1H3/b30-24+
• InChIKey: PGBPKFUVZQYVPI-BGABXYSRSA-N
• XLogP: 6.41
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The IUPAC name of 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 143273663) is 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

What is the SMILES notation for 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The canonical SMILES for 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CC1CC1Cc1cc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)ccc1O.

What is the InChIKey of 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The InChIKey is PGBPKFUVZQYVPI-BGABXYSRSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-15-11-16(15)12-17-13-20(9-10-23(17)32)31-22-8-3-2-7-21(22)24(25(31)33)30-19-6-4-5-18(14-19)26(27,28)29/h2-10,13-16,32H,11-12H2,1H3/b30-24+.

What are the key properties of 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 450.46 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 143273663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).