2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride

C138H136BBr4Cl3F4N16O18 — CID 158985815

About 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride

2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride (PubChem CID 158985815) has the molecular formula C138H136BBr4Cl3F4N16O18 and a molecular weight of 2819.48 g/mol. Its IUPAC name is 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride.

Molecular Properties

• Compound Name: 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride
• PubChem CID: 158985815
• Molecular Formula: C138H136BBr4Cl3F4N16O18
• Molecular Weight: 2819.48 g/mol
• Exact Mass: 2812.60
• IUPAC Name: 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride
• SMILES: Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC1(C)OB(c2ccnnc2)OC1(C)C.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C33H26ClF2N5O3.C20H21N3O3.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C11H9BrO.C10H15BN2O2.C9H7Br.C6H11BrO2.ClH/c1-19(42)26-17-40(29-10-9-20(13-25(26)29)21-11-12-37-38-15-21)18-31(43)41-16-22(35)14-30(41)33(44)39-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34;1-13(24)17-11-23(12-19(25)26-20(2,3)4)18-6-5-14(9-16(17)18)15-7-8-21-22-10-15;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;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(20)14-8-19(9-16(21)22)15-3-2-11(6-13(14)15)12-4-5-17-18-7-12;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;1-9(2)10(3,4)15-11(14-9)8-5-6-12-13-7-8;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;/h2-13,15,17,22,30H,14,16,18H2,1H3,(H,39,44);5-11H,12H2,1-4H3;1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-8H,9H2,1H3,(H,21,22);2,4-6H,3H2,1H3;5-7H,1-4H3;1,3-6H,2H2;4H2,1-3H3;1H/t22-,30+;;10-,15+;;;;;;;/m1.1......./s1
• InChIKey: BDVHCZPEOMEKHT-LLQJIIATSA-N
• XLogP: 29.02
• TPSA: 433.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2819.48
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride?

The IUPAC name of 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride (CID 158985815) is 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride.

What is the SMILES notation for 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride?

The canonical SMILES for 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride is Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC1(C)OB(c2ccnnc2)OC1(C)C.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride?

The InChIKey is BDVHCZPEOMEKHT-LLQJIIATSA-N. The full InChI is InChI=1S/C33H26ClF2N5O3.C20H21N3O3.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C11H9BrO.C10H15BN2O2.C9H7Br.C6H11BrO2.ClH/c1-19(42)26-17-40(29-10-9-20(13-25(26)29)21-11-12-37-38-15-21)18-31(43)41-16-22(35)14-30(41)33(44)39-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34;1-13(24)17-11-23(12-19(25)26-20(2,3)4)18-6-5-14(9-16(17)18)15-7-8-21-22-10-15;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;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(20)14-8-19(9-16(21)22)15-3-2-11(6-13(14)15)12-4-5-17-18-7-12;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;1-9(2)10(3,4)15-11(14-9)8-5-6-12-13-7-8;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;/h2-13,15,17,22,30H,14,16,18H2,1H3,(H,39,44);5-11H,12H2,1-4H3;1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-8H,9H2,1H3,(H,21,22);2,4-6H,3H2,1H3;5-7H,1-4H3;1,3-6H,2H2;4H2,1-3H3;1H/t22-,30+;;10-,15+;;;;;;;/m1.1......./s1.

What are the key properties of 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride?

2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride has a molecular weight of 2819.48 g/mol, XLogP of 29.02, 24 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine;hydrochloride is sourced from PubChem (CID 158985815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).