1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride

C150H180BBrCl3N15O16 — CID 163801569

About 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride

1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride (PubChem CID 163801569) has the molecular formula C150H180BBrCl3N15O16 and a molecular weight of 2646.25 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride
• PubChem CID: 163801569
• Molecular Formula: C150H180BBrCl3N15O16
• Molecular Weight: 2646.25 g/mol
• Exact Mass: 2642.21
• IUPAC Name: 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride
• SMILES: CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(C)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(C)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1)c1cccc(C)c1.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.Cc1cccc(Br)c1.Cl
• InChI: InChI=1S/C37H43ClN4O4.C37H44N4O4.C36H49BN4O6.C33H36ClN3O2.C7H7Br.ClH/c1-8-28(26-14-11-13-25(2)23-26)33(35-34(38)29-15-9-10-16-30(29)40-35)27-18-19-31(39-24-27)45-22-21-42(36(44)46-37(3,4)5)20-12-17-32(43)41(6)7;1-8-30(27-15-11-13-26(2)23-27)35(32-24-28-14-9-10-16-31(28)39-32)29-18-19-33(38-25-29)44-22-21-41(36(43)45-37(3,4)5)20-12-17-34(42)40(6)7;1-11-27(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;1-5-26(24-14-12-13-23(2)21-24)31(33-32(34)27-15-9-10-16-28(27)36-33)25-18-19-29(35-22-25)39-20-11-7-6-8-17-30(38)37(3)4;1-6-3-2-4-7(8)5-6;/h9-19,23-24,40H,8,20-22H2,1-7H3;9-19,23-25,39H,8,20-22H2,1-7H3;12-19,23-24,39H,11,20-22H2,1-10H3;8-10,12-19,21-22,36H,5-7,11,20H2,1-4H3;2-5H,1H3;1H/b17-12+,33-28+;17-12+,35-30+;17-14+,32-27+;17-8+,31-26+
• InChIKey: VTJXABGCTWSZLT-ZRIPERQGSA-N
• XLogP: 33.59
• TPSA: 339.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2646.25
LogP ≤ 5	33.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride?

The IUPAC name of 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride (CID 163801569) is 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride.

What is the SMILES notation for 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride?

The canonical SMILES for 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(C)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1cccc(C)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1)c1cccc(C)c1.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.Cc1cccc(Br)c1.Cl.

What is the InChIKey of 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride?

The InChIKey is VTJXABGCTWSZLT-ZRIPERQGSA-N. The full InChI is InChI=1S/C37H43ClN4O4.C37H44N4O4.C36H49BN4O6.C33H36ClN3O2.C7H7Br.ClH/c1-8-28(26-14-11-13-25(2)23-26)33(35-34(38)29-15-9-10-16-30(29)40-35)27-18-19-31(39-24-27)45-22-21-42(36(44)46-37(3,4)5)20-12-17-32(43)41(6)7;1-8-30(27-15-11-13-26(2)23-27)35(32-24-28-14-9-10-16-31(28)39-32)29-18-19-33(38-25-29)44-22-21-41(36(43)45-37(3,4)5)20-12-17-34(42)40(6)7;1-11-27(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;1-5-26(24-14-12-13-23(2)21-24)31(33-32(34)27-15-9-10-16-28(27)36-33)25-18-19-29(35-22-25)39-20-11-7-6-8-17-30(38)37(3)4;1-6-3-2-4-7(8)5-6;/h9-19,23-24,40H,8,20-22H2,1-7H3;9-19,23-25,39H,8,20-22H2,1-7H3;12-19,23-24,39H,11,20-22H2,1-10H3;8-10,12-19,21-22,36H,5-7,11,20H2,1-4H3;2-5H,1H3;1H/b17-12+,33-28+;17-12+,35-30+;17-14+,32-27+;17-8+,31-26+;;.

What are the key properties of 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride?

1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride has a molecular weight of 2646.25 g/mol, XLogP of 33.59, 44 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-methylbenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methylphenyl)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-[(E)-1-(1H-indol-2-yl)-2-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]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-(3-methylphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;hydrochloride is sourced from PubChem (CID 163801569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).