1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid

C147H165BBrCl2F8N15O18 — CID 163908870

About 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid

1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid (PubChem CID 163908870) has the molecular formula C147H165BBrCl2F8N15O18 and a molecular weight of 2743.63 g/mol. Its IUPAC name is 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid.

Molecular Properties

• Compound Name: 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid
• PubChem CID: 163908870
• Molecular Formula: C147H165BBrCl2F8N15O18
• Molecular Weight: 2743.63 g/mol
• Exact Mass: 2740.10
• IUPAC Name: 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid
• SMILES: CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1)c1ccc(F)cc1F.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1.Fc1ccc(Br)c(F)c1.O=CO
• InChI: InChI=1S/C36H49BN4O6.C36H39ClF2N4O4.C36H40F2N4O4.C32H32ClF2N3O2.C6H3BrF2.CH2O2/c1-11-27(37-46-35(5,6)36(7,8)47-37)32(29-23-25-15-12-13-16-28(25)39-29)26-18-19-30(38-24-26)44-22-21-41(33(43)45-34(2,3)4)20-14-17-31(42)40(9)10;1-7-25(26-16-15-24(38)21-28(26)39)32(34-33(37)27-11-8-9-12-29(27)41-34)23-14-17-30(40-22-23)46-20-19-43(35(45)47-36(2,3)4)18-10-13-31(44)42(5)6;1-7-27(28-16-15-26(37)22-29(28)38)34(31-21-24-11-8-9-12-30(24)40-31)25-14-17-32(39-23-25)45-20-19-42(35(44)46-36(2,3)4)18-10-13-33(43)41(5)6;1-4-23(24-16-15-22(34)19-26(24)35)30(32-31(33)25-11-8-9-12-27(25)37-32)21-14-17-28(36-20-21)40-18-10-6-5-7-13-29(39)38(2)3;7-5-2-1-4(8)3-6(5)9;2-1-3/h12-19,23-24,39H,11,20-22H2,1-10H3;8-17,21-22,41H,7,18-20H2,1-6H3;8-17,21-23,40H,7,18-20H2,1-6H3;7-9,11-17,19-20,37H,4-6,10,18H2,1-3H3;1-3H;1H,(H,2,3)/b17-14+,32-27+;13-10+,32-25+;13-10+,34-27+;13-7+,30-23+
• InChIKey: QQINBKUIUFFCMO-KICIVMMESA-N
• XLogP: 32.75
• TPSA: 377.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2743.63
LogP ≤ 5	32.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid?

The IUPAC name of 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid (CID 163908870) is 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid.

What is the SMILES notation for 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid?

The canonical SMILES for 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1F.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1)c1ccc(F)cc1F.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1.Fc1ccc(Br)c(F)c1.O=CO.

What is the InChIKey of 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid?

The InChIKey is QQINBKUIUFFCMO-KICIVMMESA-N. The full InChI is InChI=1S/C36H49BN4O6.C36H39ClF2N4O4.C36H40F2N4O4.C32H32ClF2N3O2.C6H3BrF2.CH2O2/c1-11-27(37-46-35(5,6)36(7,8)47-37)32(29-23-25-15-12-13-16-28(25)39-29)26-18-19-30(38-24-26)44-22-21-41(33(43)45-34(2,3)4)20-14-17-31(42)40(9)10;1-7-25(26-16-15-24(38)21-28(26)39)32(34-33(37)27-11-8-9-12-29(27)41-34)23-14-17-30(40-22-23)46-20-19-43(35(45)47-36(2,3)4)18-10-13-31(44)42(5)6;1-7-27(28-16-15-26(37)22-29(28)38)34(31-21-24-11-8-9-12-30(24)40-31)25-14-17-32(39-23-25)45-20-19-42(35(44)46-36(2,3)4)18-10-13-33(43)41(5)6;1-4-23(24-16-15-22(34)19-26(24)35)30(32-31(33)25-11-8-9-12-27(25)37-32)21-14-17-28(36-20-21)40-18-10-6-5-7-13-29(39)38(2)3;7-5-2-1-4(8)3-6(5)9;2-1-3/h12-19,23-24,39H,11,20-22H2,1-10H3;8-17,21-22,41H,7,18-20H2,1-6H3;8-17,21-23,40H,7,18-20H2,1-6H3;7-9,11-17,19-20,37H,4-6,10,18H2,1-3H3;1-3H;1H,(H,2,3)/b17-14+,32-27+;13-10+,32-25+;13-10+,34-27+;13-7+,30-23+;;.

What are the key properties of 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid?

1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid has a molecular weight of 2743.63 g/mol, XLogP of 32.75, 44 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2,4-difluorobenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-2-(2,4-difluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,4-difluorophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;formic acid is sourced from PubChem (CID 163908870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).