cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole

C101H91BClIN18O13S2 — CID 165011188

About cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole

cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole (PubChem CID 165011188) has the molecular formula C101H91BClIN18O13S2 and a molecular weight of 2002.25 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
• PubChem CID: 165011188
• Molecular Formula: C101H91BClIN18O13S2
• Molecular Weight: 2002.25 g/mol
• Exact Mass: 2000.53
• IUPAC Name: cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
• SMILES: CC1(C)OB(c2cccc(-n3cnnc3)c2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3cnnc3)c1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-n4cnnc4)c3)cc12.O=C(Cl)C1CC1
• InChI: InChI=1S/C37H30N6O4S.C29H24IN3O4S.C17H14N6O2.C14H18BN3O2.C4H5ClO/c1-47-37(44)33-22-38-36(41(23-27-12-5-2-6-13-27)24-28-14-7-3-8-15-28)35-32(33)21-34(43(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(20-29)42-25-39-40-26-42;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;1-25-17(24)13-7-19-16(18)15-12(13)6-14(22-15)10-3-2-4-11(5-10)23-8-20-21-9-23;1-13(2)14(3,4)20-15(19-13)11-6-5-7-12(8-11)18-9-16-17-10-18;5-4(6)3-1-2-3/h2-22,25-26H,23-24H2,1H3;2-18H,19-20H2,1H3;2-9,22H,1H3,(H2,18,19);5-10H,1-4H3;3H,1-2H2
• InChIKey: JSRJVIKRBGVBNS-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 371.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.25
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

The IUPAC name of cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole (CID 165011188) is cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole.

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

The canonical SMILES for cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole is CC1(C)OB(c2cccc(-n3cnnc3)c2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-n3cnnc3)c1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-n4cnnc4)c3)cc12.O=C(Cl)C1CC1.

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

The InChIKey is JSRJVIKRBGVBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N6O4S.C29H24IN3O4S.C17H14N6O2.C14H18BN3O2.C4H5ClO/c1-47-37(44)33-22-38-36(41(23-27-12-5-2-6-13-27)24-28-14-7-3-8-15-28)35-32(33)21-34(43(35)48(45,46)31-18-9-4-10-19-31)29-16-11-17-30(20-29)42-25-39-40-26-42;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;1-25-17(24)13-7-19-16(18)15-12(13)6-14(22-15)10-3-2-4-11(5-10)23-8-20-21-9-23;1-13(2)14(3,4)20-15(19-13)11-6-5-7-12(8-11)18-9-16-17-10-18;5-4(6)3-1-2-3/h2-22,25-26H,23-24H2,1H3;2-18H,19-20H2,1H3;2-9,22H,1H3,(H2,18,19);5-10H,1-4H3;3H,1-2H2.

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

cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole has a molecular weight of 2002.25 g/mol, XLogP of 17.29, 24 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbonyl chloride;methyl 7-amino-2-[3-(1,2,4-triazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,2,4-triazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 165011188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).