3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione

C106H81Cl2F5N12O12S — CID 158745906

About 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione

3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione (PubChem CID 158745906) has the molecular formula C106H81Cl2F5N12O12S and a molecular weight of 1912.85 g/mol. Its IUPAC name is 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione
• PubChem CID: 158745906
• Molecular Formula: C106H81Cl2F5N12O12S
• Molecular Weight: 1912.85 g/mol
• Exact Mass: 1910.51
• IUPAC Name: 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione
• SMILES: CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C3CC3)c(F)cc2n1Cc1cc2ccccc2nc1Cl.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2c(=O)[nH]c(=O)[nH]c2cc1F.CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(C)=O)n2Cc1cc(S(C)(=O)=O)c(C#N)cc1F
• InChI: InChI=1S/C28H21ClFN3O2.C26H19ClFN3O2.C26H19F2N3O4.C26H22FN3O4S/c1-15(34)26-25(19-6-4-10-31-28(19)35)21-12-20(16-8-9-16)22(30)13-24(21)33(26)14-18-11-17-5-2-3-7-23(17)32-27(18)29;1-14-10-19-22(12-20(14)28)31(13-17-11-16-6-3-4-8-21(16)30-25(17)27)24(15(2)32)23(19)18-7-5-9-29-26(18)33;1-12-7-17-21(10-18(12)27)31(24(13(2)32)23(17)15-5-3-4-6-22(15)33)11-14-8-16-20(9-19(14)28)29-26(35)30-25(16)34;1-4-16-7-8-22-20(10-16)24(19-6-5-9-29-26(19)32)25(15(2)31)30(22)14-18-12-23(35(3,33)34)17(13-28)11-21(18)27/h2-7,10-13,16H,8-9,14H2,1H3,(H,31,35);3-12H,13H2,1-2H3,(H,29,33);3-5,7-10H,6,11H2,1-2H3,(H2,29,30,34,35);5-12H,4,14H2,1-3H3,(H,29,32)
• InChIKey: IMWORBXDVDPKDR-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 353.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.85
LogP ≤ 5	20.51
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 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione (CID 158745906) is 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione is CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C3CC3)c(F)cc2n1Cc1cc2ccccc2nc1Cl.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2c(=O)[nH]c(=O)[nH]c2cc1F.CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(C)=O)n2Cc1cc(S(C)(=O)=O)c(C#N)cc1F.

What is the InChIKey of 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione?

The InChIKey is IMWORBXDVDPKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O2.C26H19ClFN3O2.C26H19F2N3O4.C26H22FN3O4S/c1-15(34)26-25(19-6-4-10-31-28(19)35)21-12-20(16-8-9-16)22(30)13-24(21)33(26)14-18-11-17-5-2-3-7-23(17)32-27(18)29;1-14-10-19-22(12-20(14)28)31(13-17-11-16-6-3-4-8-21(16)30-25(17)27)24(15(2)32)23(19)18-7-5-9-29-26(18)33;1-12-7-17-21(10-18(12)27)31(24(13(2)32)23(17)15-5-3-4-6-22(15)33)11-14-8-16-20(9-19(14)28)29-26(35)30-25(16)34;1-4-16-7-8-22-20(10-16)24(19-6-5-9-29-26(19)32)25(15(2)31)30(22)14-18-12-23(35(3,33)34)17(13-28)11-21(18)27/h2-7,10-13,16H,8-9,14H2,1H3,(H,31,35);3-12H,13H2,1-2H3,(H,29,33);3-5,7-10H,6,11H2,1-2H3,(H2,29,30,34,35);5-12H,4,14H2,1-3H3,(H,29,32).

What are the key properties of 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione?

3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 1912.85 g/mol, XLogP of 20.51, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoroindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;4-[[2-acetyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-5-fluoro-2-methylsulfonylbenzonitrile;6-[[2-acetyl-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-7-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158745906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).