2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one

C104H80Cl2F5N13O9S — CID 160600860

About 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one

2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one (PubChem CID 160600860) has the molecular formula C104H80Cl2F5N13O9S and a molecular weight of 1853.83 g/mol. Its IUPAC name is 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one
• PubChem CID: 160600860
• Molecular Formula: C104H80Cl2F5N13O9S
• Molecular Weight: 1853.83 g/mol
• Exact Mass: 1851.52
• IUPAC Name: 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one
• SMILES: CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc2ccccc2nc1Cl.CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(C)cc2n1Cc1cc2c(=O)[nH]cnc2cc1F.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1ccc2snc(N)c2c1.CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(C)=O)n2Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C27H22ClN3O2.C26H17ClF3N3O2.C26H21FN4O3.C25H20FN3O2S/c1-3-17-10-11-23-21(13-17)24(20-8-6-12-29-27(20)33)25(16(2)32)31(23)15-19-14-18-7-4-5-9-22(18)30-26(19)28;1-14(34)23-22(18-6-4-10-31-25(18)35)19-12-17(26(28,29)30)8-9-21(19)33(23)13-16-11-15-5-2-3-7-20(15)32-24(16)27;1-13-7-19-22(8-14(13)2)31(24(15(3)32)23(19)17-5-4-6-28-25(17)33)11-16-9-18-21(10-20(16)27)29-12-30-26(18)34;1-13-9-17-20(11-19(13)26)29(12-15-7-8-22-18(10-15)25(27)28-32-22)24(14(2)30)23(17)16-5-3-4-6-21(16)31/h4-14H,3,15H2,1-2H3,(H,29,33);2-12H,13H2,1H3,(H,31,35);4-10,12H,11H2,1-3H3,(H,28,33)(H,29,30,34);3-5,7-11H,6,12H2,1-2H3,(H2,27,28)
• InChIKey: REGDZPAQFSKZHM-UHFFFAOYSA-N
• XLogP: 22.16
• TPSA: 314.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.83
LogP ≤ 5	22.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one?

The IUPAC name of 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one (CID 160600860) is 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one.

What is the SMILES notation for 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one?

The canonical SMILES for 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one is CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc2ccccc2nc1Cl.CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(C)cc2n1Cc1cc2c(=O)[nH]cnc2cc1F.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1ccc2snc(N)c2c1.CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(C)=O)n2Cc1cc2ccccc2nc1Cl.

What is the InChIKey of 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one?

The InChIKey is REGDZPAQFSKZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2.C26H17ClF3N3O2.C26H21FN4O3.C25H20FN3O2S/c1-3-17-10-11-23-21(13-17)24(20-8-6-12-29-27(20)33)25(16(2)32)31(23)15-19-14-18-7-4-5-9-22(18)30-26(19)28;1-14(34)23-22(18-6-4-10-31-25(18)35)19-12-17(26(28,29)30)8-9-21(19)33(23)13-16-11-15-5-2-3-7-20(15)32-24(16)27;1-13-7-19-22(8-14(13)2)31(24(15(3)32)23(19)17-5-4-6-28-25(17)33)11-16-9-18-21(10-20(16)27)29-12-30-26(18)34;1-13-9-17-20(11-19(13)26)29(12-15-7-8-22-18(10-15)25(27)28-32-22)24(14(2)30)23(17)16-5-3-4-6-21(16)31/h4-14H,3,15H2,1-2H3,(H,29,33);2-12H,13H2,1H3,(H,31,35);4-10,12H,11H2,1-3H3,(H,28,33)(H,29,30,34);3-5,7-11H,6,12H2,1-2H3,(H2,27,28).

What are the key properties of 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one?

2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one has a molecular weight of 1853.83 g/mol, XLogP of 22.16, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyl-1-[(3-amino-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-ethylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;6-[[2-acetyl-5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-7-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 160600860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).