tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride

C149H182B3BrClN15O21 — CID 163811356

About tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride

tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride (PubChem CID 163811356) has the molecular formula C149H182B3BrClN15O21 and a molecular weight of 2666.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride
• PubChem CID: 163811356
• Molecular Formula: C149H182B3BrClN15O21
• Molecular Weight: 2666.97 g/mol
• Exact Mass: 2664.28
• IUPAC Name: tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride
• SMILES: CB1OB(C)OB(C)O1.CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1C)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Br)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1C)c1cccc(OC)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(OC)c1.Cl
• InChI: InChI=1S/C38H46N4O5.C37H43BrN4O5.C37H44N4O5.C34H39N3O3.C3H9B3O3.ClH/c1-9-30(27-14-12-15-29(24-27)45-8)35(36-26(2)31-16-10-11-17-32(31)40-36)28-19-20-33(39-25-28)46-23-22-42(37(44)47-38(3,4)5)21-13-18-34(43)41(6)7;1-8-28(25-13-11-14-27(23-25)45-7)33(35-34(38)29-15-9-10-16-30(29)40-35)26-18-19-31(39-24-26)46-22-21-42(36(44)47-37(2,3)4)20-12-17-32(43)41(5)6;1-8-30(26-14-11-15-29(23-26)44-7)35(32-24-27-13-9-10-16-31(27)39-32)28-18-19-33(38-25-28)45-22-21-41(36(43)46-37(2,3)4)20-12-17-34(42)40(5)6;1-6-28(25-14-13-15-27(22-25)39-5)33(34-24(2)29-16-10-11-17-30(29)36-34)26-19-20-31(35-23-26)40-21-12-8-7-9-18-32(38)37(3)4;1-4-7-5(2)9-6(3)8-4;/h10-20,24-25,40H,9,21-23H2,1-8H3;9-19,23-24,40H,8,20-22H2,1-7H3;9-19,23-25,39H,8,20-22H2,1-7H3;9-11,13-20,22-23,36H,6-8,12,21H2,1-5H3;1-3H3;1H/b18-13+,35-30+;17-12+,33-28+;17-12+,35-30+;18-9+,33-28+
• InChIKey: KPVZGGHBTSPHNP-YDVLJEGNSA-N
• XLogP: 30.94
• TPSA: 386.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2666.97
LogP ≤ 5	30.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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 tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride?

The IUPAC name of tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride (CID 163811356) is tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride.

What is the SMILES notation for tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride?

The canonical SMILES for tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride is CB1OB(C)OB(C)O1.CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1C)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Br)c1cccc(OC)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1C)c1cccc(OC)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(OC)c1.Cl.

What is the InChIKey of tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride?

The InChIKey is KPVZGGHBTSPHNP-YDVLJEGNSA-N. The full InChI is InChI=1S/C38H46N4O5.C37H43BrN4O5.C37H44N4O5.C34H39N3O3.C3H9B3O3.ClH/c1-9-30(27-14-12-15-29(24-27)45-8)35(36-26(2)31-16-10-11-17-32(31)40-36)28-19-20-33(39-25-28)46-23-22-42(37(44)47-38(3,4)5)21-13-18-34(43)41(6)7;1-8-28(25-13-11-14-27(23-25)45-7)33(35-34(38)29-15-9-10-16-30(29)40-35)26-18-19-31(39-24-26)46-22-21-42(36(44)47-37(2,3)4)20-12-17-32(43)41(5)6;1-8-30(26-14-11-15-29(23-26)44-7)35(32-24-27-13-9-10-16-31(27)39-32)28-18-19-33(38-25-28)45-22-21-41(36(43)46-37(2,3)4)20-12-17-34(42)40(5)6;1-6-28(25-14-13-15-27(22-25)39-5)33(34-24(2)29-16-10-11-17-30(29)36-34)26-19-20-31(35-23-26)40-21-12-8-7-9-18-32(38)37(3)4;1-4-7-5(2)9-6(3)8-4;/h10-20,24-25,40H,9,21-23H2,1-8H3;9-19,23-24,40H,8,20-22H2,1-7H3;9-19,23-25,39H,8,20-22H2,1-7H3;9-11,13-20,22-23,36H,6-8,12,21H2,1-5H3;1-3H3;1H/b18-13+,35-30+;17-12+,33-28+;17-12+,35-30+;18-9+,33-28+;;.

What are the key properties of tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride?

tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride has a molecular weight of 2666.97 g/mol, XLogP of 30.94, 48 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)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-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride is sourced from PubChem (CID 163811356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).