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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

C112H88Cl3F6N11O12 — CID 161369802

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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (PubChem CID 161369802) has the molecular formula C112H88Cl3F6N11O12 and a molecular weight of 2000.35 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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
• PubChem CID: 161369802
• Molecular Formula: C112H88Cl3F6N11O12
• Molecular Weight: 2000.35 g/mol
• Exact Mass: 1997.56
• 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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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(-c2cccn(CC(=O)OC(C)(C)C)c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.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/C32H29ClFN3O4.C28H20ClF3N2O2.C26H19ClFN3O3.C26H20FN3O3/c1-18-13-23-26(15-24(18)34)37(16-21-14-20-9-6-7-11-25(20)35-30(21)33)29(19(2)38)28(23)22-10-8-12-36(31(22)40)17-27(39)41-32(3,4)5;1-16(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/h6-15H,16-17H2,1-5H3;2-8,10-13H,9,14-15H2,1H3;3-12H,13H2,1-2H3,(H,29,32);3-12H,13H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: VQHRSJLNXCYPRP-UHFFFAOYSA-N
• XLogP: 23.84
• TPSA: 299.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.35
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (CID 161369802) 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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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(-c2cccn(CC(=O)OC(C)(C)C)c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

The InChIKey is VQHRSJLNXCYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN3O4.C28H20ClF3N2O2.C26H19ClFN3O3.C26H20FN3O3/c1-18-13-23-26(15-24(18)34)37(16-21-14-20-9-6-7-11-25(20)35-30(21)33)29(19(2)38)28(23)22-10-8-12-36(31(22)40)17-27(39)41-32(3,4)5;1-16(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/h6-15H,16-17H2,1-5H3;2-8,10-13H,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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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 2000.35 g/mol, XLogP of 23.84, 19 rotatable bonds, 3 hydrogen bond donors, and 20 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;tert-butyl 2-[3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]acetate;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 161369802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).