2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride

C110H104Br4Cl3F5N14O17 — CID 159321130

About 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride

2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride (PubChem CID 159321130) has the molecular formula C110H104Br4Cl3F5N14O17 and a molecular weight of 2415.09 g/mol. Its IUPAC name is 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride
• PubChem CID: 159321130
• Molecular Formula: C110H104Br4Cl3F5N14O17
• Molecular Weight: 2415.09 g/mol
• Exact Mass: 2408.34
• IUPAC Name: 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride
• SMILES: C.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncc(Br)cn3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Oc3ncc(Br)cn3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Oc3ncc(Br)cn3)cc12.Cl.Fc1ncc(Br)cn1.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C34H26BrClF2N4O4.C20H20BrN3O4.C18H16ClF2NO.C16H12BrN3O4.C16H19NO4.C4H2BrFN2.2CH4.ClH/c1-19(43)27-17-41(29-10-9-23(13-26(27)29)46-34-39-14-21(35)15-40-34)18-32(45)42-16-22(37)12-30(42)31(44)11-20-5-4-7-25(33(20)38)24-6-2-3-8-28(24)36;1-12(25)16-10-24(11-18(26)28-20(2,3)4)17-6-5-14(7-15(16)17)27-19-22-8-13(21)9-23-19;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;1-9(21)13-7-20(8-15(22)23)14-3-2-11(4-12(13)14)24-16-18-5-10(17)6-19-16;1-10(18)13-8-17(9-15(20)21-16(2,3)4)14-6-5-11(19)7-12(13)14;5-3-1-7-4(6)8-2-3;;;/h2-10,13-15,17,22,30H,11-12,16,18H2,1H3;5-10H,11H2,1-4H3;1-7,12,16,22H,8-10H2;2-7H,8H2,1H3,(H,22,23);5-8,19H,9H2,1-4H3;1-2H;2*1H4;1H/t22-,30+;;12-,16+;;;;;;/m1.1....../s1
• InChIKey: YHXQRIXSZYVZIK-MKQCYGEESA-N
• XLogP: 25.12
• TPSA: 395.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2415.09
LogP ≤ 5	25.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride (CID 159321130) is 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride is C.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncc(Br)cn3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Oc3ncc(Br)cn3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Oc3ncc(Br)cn3)cc12.Cl.Fc1ncc(Br)cn1.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride?

The InChIKey is YHXQRIXSZYVZIK-MKQCYGEESA-N. The full InChI is InChI=1S/C34H26BrClF2N4O4.C20H20BrN3O4.C18H16ClF2NO.C16H12BrN3O4.C16H19NO4.C4H2BrFN2.2CH4.ClH/c1-19(43)27-17-41(29-10-9-23(13-26(27)29)46-34-39-14-21(35)15-40-34)18-32(45)42-16-22(37)12-30(42)31(44)11-20-5-4-7-25(33(20)38)24-6-2-3-8-28(24)36;1-12(25)16-10-24(11-18(26)28-20(2,3)4)17-6-5-14(7-15(16)17)27-19-22-8-13(21)9-23-19;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;1-9(21)13-7-20(8-15(22)23)14-3-2-11(4-12(13)14)24-16-18-5-10(17)6-19-16;1-10(18)13-8-17(9-15(20)21-16(2,3)4)14-6-5-11(19)7-12(13)14;5-3-1-7-4(6)8-2-3;;;/h2-10,13-15,17,22,30H,11-12,16,18H2,1H3;5-10H,11H2,1-4H3;1-7,12,16,22H,8-10H2;2-7H,8H2,1H3,(H,22,23);5-8,19H,9H2,1-4H3;1-2H;2*1H4;1H/t22-,30+;;12-,16+;;;;;;/m1.1....../s1.

What are the key properties of 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride?

2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride has a molecular weight of 2415.09 g/mol, XLogP of 25.12, 26 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;5-bromo-2-fluoropyrimidine;tert-butyl 2-[3-acetyl-5-(5-bromopyrimidin-2-yl)oxyindol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-hydroxyindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methane;hydrochloride is sourced from PubChem (CID 159321130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).