2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

C109H108BClIN15O13S2 — CID 165038117

About 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165038117) has the molecular formula C109H108BClIN15O13S2 and a molecular weight of 2073.46 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 165038117
• Molecular Formula: C109H108BClIN15O13S2
• Molecular Weight: 2073.46 g/mol
• Exact Mass: 2071.65
• IUPAC Name: 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: C.C.CC1(C)OB(c2cccc(N3CCC3)c2C#N)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.O=C(Cl)C1CC1.[C-]#[N+]c1c(-c2cc3c(C(=O)OC)cnc(N(Cc4ccccc4)Cc4ccccc4)c3n2S(=O)(=O)c2ccccc2)cccc1N1CCC1.[C-]#[N+]c1c(-c2cc3c(C(=O)OC)cnc(N)c3[nH]2)cccc1N1CCC1
• InChI: InChI=1S/C39H33N5O4S.C29H24IN3O4S.C19H17N5O2.C16H21BN2O2.C4H5ClO.2CH4/c1-40-36-31(20-12-21-34(36)42-22-13-23-42)35-24-32-33(39(45)48-2)25-41-38(37(32)44(35)49(46,47)30-18-10-5-11-19-30)43(26-28-14-6-3-7-15-28)27-29-16-8-4-9-17-29;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;1-21-16-11(5-3-6-15(16)24-7-4-8-24)14-9-12-13(19(25)26-2)10-22-18(20)17(12)23-14;1-15(2)16(3,4)21-17(20-15)13-7-5-8-14(12(13)11-18)19-9-6-10-19;5-4(6)3-1-2-3;;/h3-12,14-21,24-25H,13,22-23,26-27H2,2H3;2-18H,19-20H2,1H3;3,5-6,9-10,23H,4,7-8H2,2H3,(H2,20,22);5,7-8H,6,9-10H2,1-4H3;3H,1-2H2;2*1H4
• InChIKey: NRXOBTMQVPKGSW-UHFFFAOYSA-N
• XLogP: 21.43
• TPSA: 321.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.46
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 165038117) is 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is C.C.CC1(C)OB(c2cccc(N3CCC3)c2C#N)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.O=C(Cl)C1CC1.[C-]#[N+]c1c(-c2cc3c(C(=O)OC)cnc(N(Cc4ccccc4)Cc4ccccc4)c3n2S(=O)(=O)c2ccccc2)cccc1N1CCC1.[C-]#[N+]c1c(-c2cc3c(C(=O)OC)cnc(N)c3[nH]2)cccc1N1CCC1.

What is the InChIKey of 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is NRXOBTMQVPKGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O4S.C29H24IN3O4S.C19H17N5O2.C16H21BN2O2.C4H5ClO.2CH4/c1-40-36-31(20-12-21-34(36)42-22-13-23-42)35-24-32-33(39(45)48-2)25-41-38(37(32)44(35)49(46,47)30-18-10-5-11-19-30)43(26-28-14-6-3-7-15-28)27-29-16-8-4-9-17-29;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;1-21-16-11(5-3-6-15(16)24-7-4-8-24)14-9-12-13(19(25)26-2)10-22-18(20)17(12)23-14;1-15(2)16(3,4)21-17(20-15)13-7-5-8-14(12(13)11-18)19-9-6-10-19;5-4(6)3-1-2-3;;/h3-12,14-21,24-25H,13,22-23,26-27H2,2H3;2-18H,19-20H2,1H3;3,5-6,9-10,23H,4,7-8H2,2H3,(H2,20,22);5,7-8H,6,9-10H2,1-4H3;3H,1-2H2;2*1H4.

What are the key properties of 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2073.46 g/mol, XLogP of 21.43, 24 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[3-(azetidin-1-yl)-2-isocyanophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165038117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).