1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

About 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 143195317) has the molecular formula C33H28F3N3O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name	1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID	143195317
Molecular Formula	C33H28F3N3O3
Molecular Weight	571.60 g/mol
Exact Mass	571.21
IUPAC Name	1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILES	CCOC(O)c1cc2ccc(-c3cccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)c3)cc2[nH]1
InChI	InChI=1S/C33H28F3N3O3/c1-4-42-32(41)29-15-23-11-10-22(14-28(23)38-29)21-6-5-7-24(13-21)30-16-27(33(34,35)36)26(17-37)31(40)39(30)18-25-9-8-19(2)12-20(25)3/h5-16,32,38,41H,4,18H2,1-3H3
InChIKey	PHQLLSXBCYYFIQ-UHFFFAOYSA-N
XLogP	7.25
TPSA	91.04 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 143195317) is 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOC(O)c1cc2ccc(-c3cccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)c3)cc2[nH]1.

What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is PHQLLSXBCYYFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O3/c1-4-42-32(41)29-15-23-11-10-22(14-28(23)38-29)21-6-5-7-24(13-21)30-16-27(33(34,35)36)26(17-37)31(40)39(30)18-25-9-8-19(2)12-20(25)3/h5-16,32,38,41H,4,18H2,1-3H3.

What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 571.60 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 143195317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).