azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C137H150B3Br4IN10O27S2 — CID 159292240

About azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159292240) has the molecular formula C137H150B3Br4IN10O27S2 and a molecular weight of 2911.84 g/mol. Its IUPAC name is azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159292240
• Molecular Formula: C137H150B3Br4IN10O27S2
• Molecular Weight: 2911.84 g/mol
• Exact Mass: 2906.62
• IUPAC Name: azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C1CNC1.CC(=O)c1ccc(Br)c(O)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C(=O)N3CCC3)cc1OC)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COc1cc(C(=O)N2CCC2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(C(=O)N2CCC2)ccc1Br.COc1cc(C(=O)O)ccc1Br.COc1cc(C(C)=O)ccc1Br
• InChI: InChI=1S/C40H36N4O6S.C29H24IN3O4S.C17H24BNO4.C12H24B2O4.C11H12BrNO2.C9H9BrO2.C8H7BrO3.C8H7BrO2.C3H7N/c1-49-36-23-30(39(45)42-21-12-22-42)19-20-32(36)35-24-33-34(40(46)50-2)25-41-38(37(33)44(35)51(47,48)31-17-10-5-11-18-31)43(26-28-13-6-3-7-14-28)27-29-15-8-4-9-16-29;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;1-16(2)17(3,4)23-18(22-16)13-8-7-12(11-14(13)21-5)15(20)19-9-6-10-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-10-7-8(3-4-9(10)12)11(14)13-5-2-6-13;1-6(11)7-3-4-8(10)9(5-7)12-2;1-12-7-4-5(8(10)11)2-3-6(7)9;1-5(10)6-2-3-7(9)8(11)4-6;1-2-4-3-1/h3-11,13-20,23-25H,12,21-22,26-27H2,1-2H3;2-18H,19-20H2,1H3;7-8,11H,6,9-10H2,1-5H3;1-8H3;3-4,7H,2,5-6H2,1H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);2-4,11H,1H3;4H,1-3H2
• InChIKey: LAGRQKGUYVSWGG-UHFFFAOYSA-N
• XLogP: 26.21
• TPSA: 429.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2911.84
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159292240) is azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C1CNC1.CC(=O)c1ccc(Br)c(O)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C(=O)N3CCC3)cc1OC)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COc1cc(C(=O)N2CCC2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(C(=O)N2CCC2)ccc1Br.COc1cc(C(=O)O)ccc1Br.COc1cc(C(C)=O)ccc1Br.

What is the InChIKey of azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is LAGRQKGUYVSWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O6S.C29H24IN3O4S.C17H24BNO4.C12H24B2O4.C11H12BrNO2.C9H9BrO2.C8H7BrO3.C8H7BrO2.C3H7N/c1-49-36-23-30(39(45)42-21-12-22-42)19-20-32(36)35-24-33-34(40(46)50-2)25-41-38(37(33)44(35)51(47,48)31-17-10-5-11-18-31)43(26-28-13-6-3-7-14-28)27-29-15-8-4-9-16-29;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;1-16(2)17(3,4)23-18(22-16)13-8-7-12(11-14(13)21-5)15(20)19-9-6-10-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-10-7-8(3-4-9(10)12)11(14)13-5-2-6-13;1-6(11)7-3-4-8(10)9(5-7)12-2;1-12-7-4-5(8(10)11)2-3-6(7)9;1-5(10)6-2-3-7(9)8(11)4-6;1-2-4-3-1/h3-11,13-20,23-25H,12,21-22,26-27H2,1-2H3;2-18H,19-20H2,1H3;7-8,11H,6,9-10H2,1-5H3;1-8H3;3-4,7H,2,5-6H2,1H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);2-4,11H,1H3;4H,1-3H2.

What are the key properties of azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2911.84 g/mol, XLogP of 26.21, 30 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;azetidin-1-yl-(4-bromo-3-methoxyphenyl)methanone;azetidin-1-yl-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;1-(4-bromo-3-hydroxyphenyl)ethanone;4-bromo-3-methoxybenzoic acid;1-(4-bromo-3-methoxyphenyl)ethanone;methyl 2-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159292240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).