2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide

C48H34Cl2F6N6O6 — CID 87660444

IUPAC2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
SMILESCCOc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.O=C(Nc1ccncc1)C(=O)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2)c2ccc(O)cc12
InChIInChI=1S/C25H19ClF3N3O3.C23H15ClF3N3O3/c1-2-35-18-7-8-20-19(13-18)21(22(33)24(34)31-17-9-11-30-12-10-17)23(25(27,28)29)32(20)14-15-3-5-16(26)6-4-15;24-14-3-1-13(2-4-14)12-30-18-6-5-16(31)11-17(18)19(21(30)23(25,26)27)20(32)22(33)29-15-7-9-28-10-8-15/h3-13H,2,14H2,1H3,(H,30,31,34);1-11,31H,12H2,(H,28,29,33)
InChIKeyFSMXSEOTJPRRLA-UHFFFAOYSA-N
MW975.73 g/mol
LogP11.26
Rot. Bonds12

About 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide

2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide (PubChem CID 87660444) has the molecular formula C48H34Cl2F6N6O6 and a molecular weight of 975.73 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
PubChem CID87660444
Molecular FormulaC48H34Cl2F6N6O6
Molecular Weight975.73 g/mol
Exact Mass974.18
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
SMILESCCOc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.O=C(Nc1ccncc1)C(=O)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2)c2ccc(O)cc12
InChIInChI=1S/C25H19ClF3N3O3.C23H15ClF3N3O3/c1-2-35-18-7-8-20-19(13-18)21(22(33)24(34)31-17-9-11-30-12-10-17)23(25(27,28)29)32(20)14-15-3-5-16(26)6-4-15;24-14-3-1-13(2-4-14)12-30-18-6-5-16(31)11-17(18)19(21(30)23(25,26)27)20(32)22(33)29-15-7-9-28-10-8-15/h3-13H,2,14H2,1H3,(H,30,31,34);1-11,31H,12H2,(H,28,29,33)
InChIKeyFSMXSEOTJPRRLA-UHFFFAOYSA-N
XLogP11.26
TPSA157.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.73
LogP ≤ 511.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide (CID 87660444) is 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide is CCOc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.O=C(Nc1ccncc1)C(=O)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2)c2ccc(O)cc12.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The InChIKey is FSMXSEOTJPRRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3.C23H15ClF3N3O3/c1-2-35-18-7-8-20-19(13-18)21(22(33)24(34)31-17-9-11-30-12-10-17)23(25(27,28)29)32(20)14-15-3-5-16(26)6-4-15;24-14-3-1-13(2-4-14)12-30-18-6-5-16(31)11-17(18)19(21(30)23(25,26)27)20(32)22(33)29-15-7-9-28-10-8-15/h3-13H,2,14H2,1H3,(H,30,31,34);1-11,31H,12H2,(H,28,29,33).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide has a molecular weight of 975.73 g/mol, XLogP of 11.26, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide is sourced from PubChem (CID 87660444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).