2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride

C125H138BBrCl3F4N11O19 — CID 157387625

About 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride

2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride (PubChem CID 157387625) has the molecular formula C125H138BBrCl3F4N11O19 and a molecular weight of 2371.60 g/mol. Its IUPAC name is 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride
• PubChem CID: 157387625
• Molecular Formula: C125H138BBrCl3F4N11O19
• Molecular Weight: 2371.60 g/mol
• Exact Mass: 2367.84
• IUPAC Name: 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride
• SMILES: CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(C3=CCN(C(C)=O)CC3)cc12.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C36H33ClF2N4O4.C23H28N2O4.C19H20N2O4.C18H16ClF2NO.C16H18BrNO3.C13H22BNO3.ClH/c1-21(44)29-19-42(32-11-10-24(16-28(29)32)23-12-14-41(15-13-23)22(2)45)20-34(46)43-18-25(38)17-33(43)36(47)40-31-9-5-7-27(35(31)39)26-6-3-4-8-30(26)37;1-15(26)20-13-25(14-22(28)29-23(3,4)5)21-7-6-18(12-19(20)21)17-8-10-24(11-9-17)16(2)27;1-12(22)17-10-21(11-19(24)25)18-4-3-15(9-16(17)18)14-5-7-20(8-6-14)13(2)23;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;/h3-12,16,19,25,33H,13-15,17-18,20H2,1-2H3,(H,40,47);6-8,12-13H,9-11,14H2,1-5H3;3-5,9-10H,6-8,11H2,1-2H3,(H,24,25);1-7,12,16,22H,8-10H2;5-8H,9H2,1-4H3;6H,7-9H2,1-5H3;1H/t25-,33+;;;12-,16+;;;/m1..1.../s1
• InChIKey: XVBLOPNBSRPTPX-CCZUFUKBSA-N
• XLogP: 23.03
• TPSA: 356.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.60
LogP ≤ 5	23.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride (CID 157387625) is 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride is CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(C3=CCN(C(C)=O)CC3)cc12.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride?

The InChIKey is XVBLOPNBSRPTPX-CCZUFUKBSA-N. The full InChI is InChI=1S/C36H33ClF2N4O4.C23H28N2O4.C19H20N2O4.C18H16ClF2NO.C16H18BrNO3.C13H22BNO3.ClH/c1-21(44)29-19-42(32-11-10-24(16-28(29)32)23-12-14-41(15-13-23)22(2)45)20-34(46)43-18-25(38)17-33(43)36(47)40-31-9-5-7-27(35(31)39)26-6-3-4-8-30(26)37;1-15(26)20-13-25(14-22(28)29-23(3,4)5)21-7-6-18(12-19(20)21)17-8-10-24(11-9-17)16(2)27;1-12(22)17-10-21(11-19(24)25)18-4-3-15(9-16(17)18)14-5-7-20(8-6-14)13(2)23;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;/h3-12,16,19,25,33H,13-15,17-18,20H2,1-2H3,(H,40,47);6-8,12-13H,9-11,14H2,1-5H3;3-5,9-10H,6-8,11H2,1-2H3,(H,24,25);1-7,12,16,22H,8-10H2;5-8H,9H2,1-4H3;6H,7-9H2,1-5H3;1H/t25-,33+;;;12-,16+;;;/m1..1.../s1.

What are the key properties of 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride?

2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride has a molecular weight of 2371.60 g/mol, XLogP of 23.03, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 157387625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).