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

C33H28F3N3O3 — CID 143195317

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOC(O)c1cc2ccc(-c3cccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)c3)cc2[nH]1
InChIInChI=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
InChIKeyPHQLLSXBCYYFIQ-UHFFFAOYSA-N
MW571.60 g/mol
LogP7.25
Rot. Bonds7

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 Name1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID143195317
Molecular FormulaC33H28F3N3O3
Molecular Weight571.60 g/mol
Exact Mass571.21
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOC(O)c1cc2ccc(-c3cccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)c3)cc2[nH]1
InChIInChI=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
InChIKeyPHQLLSXBCYYFIQ-UHFFFAOYSA-N
XLogP7.25
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).