6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne

C192H108B3Br2N11O15S2-4 — CID 165040329

About 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne

6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne (PubChem CID 165040329) has the molecular formula C192H108B3Br2N11O15S2-4 and a molecular weight of 3065.42 g/mol. Its IUPAC name is 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne.

Molecular Properties

• Compound Name: 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne
• PubChem CID: 165040329
• Molecular Formula: C192H108B3Br2N11O15S2-4
• Molecular Weight: 3065.42 g/mol
• Exact Mass: 3061.61
• IUPAC Name: 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3ccn(C(=O)OC4CCCCC4)c3c2)OC1(C)C.CCOC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CCOC(=O)Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)n1ccc2ncc(Br)cc21.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.[C-]#CC#CC#CC#CC#CC#CC#C[CH2-]
• InChI: InChI=1S/C34H2.C34H.C29H3.C24H24N4O4S.C20H27BN2O4.C15H2.C14H16BrN3O.C12H24B2O4.C10H9BrN2O2S/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-31-23(29)27-22-26-19-9-8-15(13-21(19)33-22)16-12-20-18(25-14-16)10-11-28(20)24(30)32-17-6-4-3-5-7-17;1-19(2)20(3,4)27-21(26-19)14-12-17-16(22-13-14)10-11-23(17)18(24)25-15-8-6-5-7-9-15;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;15-10-8-13-12(16-9-10)6-7-18(13)14(19)17-11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-15-10(14)13-9-12-7-4-3-6(11)5-8(7)16-9/h1-2H;1H;1H3;8-14,17H,2-7H2,1H3,(H,26,27,29);10-13,15H,5-9H2,1-4H3;1H2;6-9,11H,1-5H2,(H,17,19);1-8H3;3-5H,2H2,1H3,(H,12,13,14)/q;2*-1;;;-2
• InChIKey: OADFBCFGBDOHMX-UHFFFAOYSA-N
• XLogP: 21.05
• TPSA: 292.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3065.42
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne?

The IUPAC name of 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne (CID 165040329) is 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne.

What is the SMILES notation for 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne?

The canonical SMILES for 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3ccn(C(=O)OC4CCCCC4)c3c2)OC1(C)C.CCOC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CCOC(=O)Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)n1ccc2ncc(Br)cc21.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.[C-]#CC#CC#CC#CC#CC#CC#C[CH2-].

What is the InChIKey of 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne?

The InChIKey is OADFBCFGBDOHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H2.C34H.C29H3.C24H24N4O4S.C20H27BN2O4.C15H2.C14H16BrN3O.C12H24B2O4.C10H9BrN2O2S/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-31-23(29)27-22-26-19-9-8-15(13-21(19)33-22)16-12-20-18(25-14-16)10-11-28(20)24(30)32-17-6-4-3-5-7-17;1-19(2)20(3,4)27-21(26-19)14-12-17-16(22-13-14)10-11-23(17)18(24)25-15-8-6-5-7-9-15;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;15-10-8-13-12(16-9-10)6-7-18(13)14(19)17-11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-15-10(14)13-9-12-7-4-3-6(11)5-8(7)16-9/h1-2H;1H;1H3;8-14,17H,2-7H2,1H3,(H,26,27,29);10-13,15H,5-9H2,1-4H3;1H2;6-9,11H,1-5H2,(H,17,19);1-8H3;3-5H,2H2,1H3,(H,12,13,14)/q;2*-1;;;-2;;;.

What are the key properties of 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne?

6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne has a molecular weight of 3065.42 g/mol, XLogP of 21.05, 10 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-cyclohexylpyrrolo[3,2-b]pyridine-1-carboxamide;cyclohexyl 6-[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;pentadeca-1,3,5,7,9,11,13-heptayne;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne is sourced from PubChem (CID 165040329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).