1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid

C110H119BBr4ClFN10O13 — CID 162047870

About 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid

1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid (PubChem CID 162047870) has the molecular formula C110H119BBr4ClFN10O13 and a molecular weight of 2174.10 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid
• PubChem CID: 162047870
• Molecular Formula: C110H119BBr4ClFN10O13
• Molecular Weight: 2174.10 g/mol
• Exact Mass: 2168.55
• IUPAC Name: 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid
• SMILES: CC(=O)c1ccc(Br)cc1F.CC1=CCc2cc(Br)ccc21.CCOC(=O)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1c2ccc(Br)cc2nn1C(C)C.Cc1nn(C(C)C)c2cc(-c3ccc(C(=O)C(=O)N[C@H](CN4CCCC4)[C@H](O)c4ccc(OC5CC5)c(Cl)c4)cc3)ccc12.Cc1nn(C(C)C)c2cc(-c3ccc(C(=O)C(=O)O)cc3)ccc12.Cc1nn(C(C)C)c2cc(Br)ccc12
• InChI: InChI=1S/C35H39ClN4O4.C19H18N2O3.C16H21BO5.2C11H13BrN2.C10H9Br.C8H6BrFO/c1-21(2)40-31-19-25(10-14-28(31)22(3)38-40)23-6-8-24(9-7-23)34(42)35(43)37-30(20-39-16-4-5-17-39)33(41)26-11-15-32(29(36)18-26)44-27-12-13-27;1-11(2)21-17-10-15(8-9-16(17)12(3)20-21)13-4-6-14(7-5-13)18(22)19(23)24;1-6-20-14(19)13(18)11-7-9-12(10-8-11)17-21-15(2,3)16(4,5)22-17;1-7(2)14-8(3)10-5-4-9(12)6-11(10)13-14;1-7(2)14-11-6-9(12)4-5-10(11)8(3)13-14;1-7-2-3-8-6-9(11)4-5-10(7)8;1-5(11)7-3-2-6(9)4-8(7)10/h6-11,14-15,18-19,21,27,30,33,41H,4-5,12-13,16-17,20H2,1-3H3,(H,37,43);4-11H,1-3H3,(H,23,24);7-10H,6H2,1-5H3;2*4-7H,1-3H3;2,4-6H,3H2,1H3;2-4H,1H3/t30-,33-;;;;;;/m1....../s1
• InChIKey: YYDIZNJFPMZFBM-ROMPRYIMSA-N
• XLogP: 25.45
• TPSA: 283.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2174.10
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid?

The IUPAC name of 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid (CID 162047870) is 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid.

What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid?

The canonical SMILES for 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid is CC(=O)c1ccc(Br)cc1F.CC1=CCc2cc(Br)ccc21.CCOC(=O)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1c2ccc(Br)cc2nn1C(C)C.Cc1nn(C(C)C)c2cc(-c3ccc(C(=O)C(=O)N[C@H](CN4CCCC4)[C@H](O)c4ccc(OC5CC5)c(Cl)c4)cc3)ccc12.Cc1nn(C(C)C)c2cc(-c3ccc(C(=O)C(=O)O)cc3)ccc12.Cc1nn(C(C)C)c2cc(Br)ccc12.

What is the InChIKey of 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid?

The InChIKey is YYDIZNJFPMZFBM-ROMPRYIMSA-N. The full InChI is InChI=1S/C35H39ClN4O4.C19H18N2O3.C16H21BO5.2C11H13BrN2.C10H9Br.C8H6BrFO/c1-21(2)40-31-19-25(10-14-28(31)22(3)38-40)23-6-8-24(9-7-23)34(42)35(43)37-30(20-39-16-4-5-17-39)33(41)26-11-15-32(29(36)18-26)44-27-12-13-27;1-11(2)21-17-10-15(8-9-16(17)12(3)20-21)13-4-6-14(7-5-13)18(22)19(23)24;1-6-20-14(19)13(18)11-7-9-12(10-8-11)17-21-15(2,3)16(4,5)22-17;1-7(2)14-8(3)10-5-4-9(12)6-11(10)13-14;1-7(2)14-11-6-9(12)4-5-10(11)8(3)13-14;1-7-2-3-8-6-9(11)4-5-10(7)8;1-5(11)7-3-2-6(9)4-8(7)10/h6-11,14-15,18-19,21,27,30,33,41H,4-5,12-13,16-17,20H2,1-3H3,(H,37,43);4-11H,1-3H3,(H,23,24);7-10H,6H2,1-5H3;2*4-7H,1-3H3;2,4-6H,3H2,1H3;2-4H,1H3/t30-,33-;;;;;;/m1....../s1.

What are the key properties of 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid?

1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid has a molecular weight of 2174.10 g/mol, XLogP of 25.45, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-fluorophenyl)ethanone;6-bromo-3-methyl-1H-indene;6-bromo-3-methyl-1-propan-2-ylindazole;6-bromo-3-methyl-2-propan-2-ylindazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetamide;ethyl 2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-(3-methyl-1-propan-2-ylindazol-6-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 162047870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).