2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

C80H59Cl2F5N8O8 — CID 159741996

About 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (PubChem CID 159741996) has the molecular formula C80H59Cl2F5N8O8 and a molecular weight of 1426.30 g/mol. Its IUPAC name is 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
• PubChem CID: 159741996
• Molecular Formula: C80H59Cl2F5N8O8
• Molecular Weight: 1426.30 g/mol
• Exact Mass: 1424.38
• IUPAC Name: 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
• SMILES: CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc(=O)[nH]c2ccccc12.CC(=O)c1c(C2=CC=CCC2=O)c2cc(CC(F)(F)F)ccc2n1Cc1cc2ccccc2nc1Cl.COC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C28H20ClF3N2O2.C26H19ClFN3O3.C26H20FN3O3/c1-16(35)26-25(20-7-3-5-9-24(20)36)21-12-17(14-28(30,31)32)10-11-23(21)34(26)15-19-13-18-6-2-4-8-22(18)33-27(19)29;1-14-10-18-21(12-19(14)28)31(13-16-11-15-6-3-4-8-20(15)30-24(16)27)23(26(33)34-2)22(18)17-7-5-9-29-25(17)32;1-14-10-19-22(12-20(14)27)30(13-16-11-23(32)29-21-8-4-3-6-17(16)21)25(15(2)31)24(19)18-7-5-9-28-26(18)33/h2-8,10-13H,9,14-15H2,1H3;3-12H,13H2,1-2H3,(H,29,32);3-12H,13H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: NCONMTAXMPUGPL-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 216.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.30
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

The IUPAC name of 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (CID 159741996) is 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.

What is the SMILES notation for 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

The canonical SMILES for 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc(=O)[nH]c2ccccc12.CC(=O)c1c(C2=CC=CCC2=O)c2cc(CC(F)(F)F)ccc2n1Cc1cc2ccccc2nc1Cl.COC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.

What is the InChIKey of 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

The InChIKey is NCONMTAXMPUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N2O2.C26H19ClFN3O3.C26H20FN3O3/c1-16(35)26-25(20-7-3-5-9-24(20)36)21-12-17(14-28(30,31)32)10-11-23(21)34(26)15-19-13-18-6-2-4-8-22(18)33-27(19)29;1-14-10-18-21(12-19(14)28)31(13-16-11-15-6-3-4-8-20(15)30-24(16)27)23(26(33)34-2)22(18)17-7-5-9-29-25(17)32;1-14-10-19-22(12-20(14)27)30(13-16-11-23(32)29-21-8-4-3-6-17(16)21)25(15(2)31)24(19)18-7-5-9-28-26(18)33/h2-8,10-13H,9,14-15H2,1H3;3-12H,13H2,1-2H3,(H,29,32);3-12H,13H2,1-2H3,(H,28,33)(H,29,32).

What are the key properties of 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate has a molecular weight of 1426.30 g/mol, XLogP of 17.13, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(2,2,2-trifluoroethyl)indol-3-yl]cyclohexa-2,4-dien-1-one;4-[[2-acetyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-1H-quinolin-2-one;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is sourced from PubChem (CID 159741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).