2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride

C148H159B3Cl5F3I4N12O18 — CID 163786201

About 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride

2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride (PubChem CID 163786201) has the molecular formula C148H159B3Cl5F3I4N12O18 and a molecular weight of 3168.28 g/mol. Its IUPAC name is 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride
• PubChem CID: 163786201
• Molecular Formula: C148H159B3Cl5F3I4N12O18
• Molecular Weight: 3168.28 g/mol
• Exact Mass: 3164.67
• IUPAC Name: 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride
• SMILES: C=CC(=O)CCCOc1ccc(/C(C2=C(Cl)c3ccccc3C2)=C(/CC)c2ccc(F)cc2Cl)cn1.C=CC(=O)CCCOc1ccc(/C(C2=Cc3ccccc3C2)=C(/CC)c2ccc(F)cc2Cl)cn1.C=CC(=O)Cl.C=CC(=O)NCCOc1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2cc3ccccc3[nH]2)cn1.C=CC(=O)NCCOc1ccc(I)cn1.C=CC(=O)NCCOc1ccc(I)cn1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1cc2ccccc2[nH]1.Fc1ccc(I)c(Cl)c1.NCCOc1ccc(I)cn1
• InChI: InChI=1S/C30H26Cl2FNO2.C30H27ClFNO2.C28H34BN3O4.C24H35B2NO4.2C10H11IN2O2.C7H9IN2O.C6H3ClFI.C3H3ClO/c1-3-22(35)9-7-15-36-28-14-11-20(18-34-28)29(23(4-2)25-13-12-21(33)17-27(25)31)26-16-19-8-5-6-10-24(19)30(26)32;1-3-25(34)10-7-15-35-29-14-11-22(19-33-29)30(23-16-20-8-5-6-9-21(20)17-23)26(4-2)27-13-12-24(32)18-28(27)31;1-7-21(29-35-27(3,4)28(5,6)36-29)26(23-17-19-11-9-10-12-22(19)32-23)20-13-14-25(31-18-20)34-16-15-30-24(33)8-2;1-10-17(25-28-21(2,3)22(4,5)29-25)20(26-30-23(6,7)24(8,9)31-26)19-15-16-13-11-12-14-18(16)27-19;2*1-2-9(14)12-5-6-15-10-4-3-8(11)7-13-10;8-6-1-2-7(10-5-6)11-4-3-9;7-5-3-4(8)1-2-6(5)9;1-2-3(4)5/h3,5-6,8,10-14,17-18H,1,4,7,9,15-16H2,2H3;3,5-6,8-9,11-14,16,18-19H,1,4,7,10,15,17H2,2H3;8-14,17-18,32H,2,7,15-16H2,1,3-6H3,(H,30,33);11-15,27H,10H2,1-9H3;2*2-4,7H,1,5-6H2,(H,12,14);1-2,5H,3-4,9H2;1-3H;2H,1H2/b29-23+;30-26+;26-21+;20-17-
• InChIKey: MSTSLDDKECPOMM-JJVOYLRXSA-N
• XLogP: 34.53
• TPSA: 384.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3168.28
LogP ≤ 5	34.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride?

The IUPAC name of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride (CID 163786201) is 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride.

What is the SMILES notation for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride?

The canonical SMILES for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride is C=CC(=O)CCCOc1ccc(/C(C2=C(Cl)c3ccccc3C2)=C(/CC)c2ccc(F)cc2Cl)cn1.C=CC(=O)CCCOc1ccc(/C(C2=Cc3ccccc3C2)=C(/CC)c2ccc(F)cc2Cl)cn1.C=CC(=O)Cl.C=CC(=O)NCCOc1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2cc3ccccc3[nH]2)cn1.C=CC(=O)NCCOc1ccc(I)cn1.C=CC(=O)NCCOc1ccc(I)cn1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1cc2ccccc2[nH]1.Fc1ccc(I)c(Cl)c1.NCCOc1ccc(I)cn1.

What is the InChIKey of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride?

The InChIKey is MSTSLDDKECPOMM-JJVOYLRXSA-N. The full InChI is InChI=1S/C30H26Cl2FNO2.C30H27ClFNO2.C28H34BN3O4.C24H35B2NO4.2C10H11IN2O2.C7H9IN2O.C6H3ClFI.C3H3ClO/c1-3-22(35)9-7-15-36-28-14-11-20(18-34-28)29(23(4-2)25-13-12-21(33)17-27(25)31)26-16-19-8-5-6-10-24(19)30(26)32;1-3-25(34)10-7-15-35-29-14-11-22(19-33-29)30(23-16-20-8-5-6-9-21(20)17-23)26(4-2)27-13-12-24(32)18-28(27)31;1-7-21(29-35-27(3,4)28(5,6)36-29)26(23-17-19-11-9-10-12-22(19)32-23)20-13-14-25(31-18-20)34-16-15-30-24(33)8-2;1-10-17(25-28-21(2,3)22(4,5)29-25)20(26-30-23(6,7)24(8,9)31-26)19-15-16-13-11-12-14-18(16)27-19;2*1-2-9(14)12-5-6-15-10-4-3-8(11)7-13-10;8-6-1-2-7(10-5-6)11-4-3-9;7-5-3-4(8)1-2-6(5)9;1-2-3(4)5/h3,5-6,8,10-14,17-18H,1,4,7,9,15-16H2,2H3;3,5-6,8-9,11-14,16,18-19H,1,4,7,10,15,17H2,2H3;8-14,17-18,32H,2,7,15-16H2,1,3-6H3,(H,30,33);11-15,27H,10H2,1-9H3;2*2-4,7H,1,5-6H2,(H,12,14);1-2,5H,3-4,9H2;1-3H;2H,1H2/b29-23+;30-26+;26-21+;20-17-;;;;;.

What are the key properties of 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride?

2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride has a molecular weight of 3168.28 g/mol, XLogP of 34.53, 47 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1H-indole;2-chloro-4-fluoro-1-iodobenzene;6-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one;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]prop-2-enamide;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;bis(N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide);prop-2-enoyl chloride is sourced from PubChem (CID 163786201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).