3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C88H82BI2N19O11 — CID 159400501

About 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 159400501) has the molecular formula C88H82BI2N19O11 and a molecular weight of 1846.37 g/mol. Its IUPAC name is 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 159400501
• Molecular Formula: C88H82BI2N19O11
• Molecular Weight: 1846.37 g/mol
• Exact Mass: 1845.46
• IUPAC Name: 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2cnc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)C1.CC(C)(C)OC(=O)n1cc(I)c2cc(C(=O)Nc3cccc(C#N)c3)cnc21.N#Cc1cccc(N)c1.N#Cc1cccc(NC(=O)c2cnc3[nH]cc(I)c3c2)c1.N#Cc1cccc(NC(=O)c2cnc3[nH]ccc3c2)c1.O=C(O)c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C23H34BN3O4.C20H17IN4O3.C15H9IN4O.C15H10N4O.C8H6N2O2.C7H6N2/c1-21(2,3)29-20(28)26-12-8-9-17(14-26)27-15-25-18-11-10-16(13-19(18)27)24-30-22(4,5)23(6,7)31-24;1-20(2,3)28-19(27)25-11-16(21)15-8-13(10-23-17(15)25)18(26)24-14-6-4-5-12(7-14)9-22;16-13-8-19-14-12(13)5-10(7-18-14)15(21)20-11-3-1-2-9(4-11)6-17;16-8-10-2-1-3-13(6-10)19-15(20)12-7-11-4-5-17-14(11)18-9-12;11-8(12)6-3-5-1-2-9-7(5)10-4-6;8-5-6-2-1-3-7(9)4-6/h10-11,13,15,17H,8-9,12,14H2,1-7H3;4-8,10-11H,1-3H3,(H,24,26);1-5,7-8H,(H,18,19)(H,20,21);1-7,9H,(H,17,18)(H,19,20);1-4H,(H,9,10)(H,11,12);1-4H,9H2
• InChIKey: LNGVOPVNCMHBRB-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 441.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.37
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 159400501) is 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(n2cnc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)C1.CC(C)(C)OC(=O)n1cc(I)c2cc(C(=O)Nc3cccc(C#N)c3)cnc21.N#Cc1cccc(N)c1.N#Cc1cccc(NC(=O)c2cnc3[nH]cc(I)c3c2)c1.N#Cc1cccc(NC(=O)c2cnc3[nH]ccc3c2)c1.O=C(O)c1cnc2[nH]ccc2c1.

What is the InChIKey of 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is LNGVOPVNCMHBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BN3O4.C20H17IN4O3.C15H9IN4O.C15H10N4O.C8H6N2O2.C7H6N2/c1-21(2,3)29-20(28)26-12-8-9-17(14-26)27-15-25-18-11-10-16(13-19(18)27)24-30-22(4,5)23(6,7)31-24;1-20(2,3)28-19(27)25-11-16(21)15-8-13(10-23-17(15)25)18(26)24-14-6-4-5-12(7-14)9-22;16-13-8-19-14-12(13)5-10(7-18-14)15(21)20-11-3-1-2-9(4-11)6-17;16-8-10-2-1-3-13(6-10)19-15(20)12-7-11-4-5-17-14(11)18-9-12;11-8(12)6-3-5-1-2-9-7(5)10-4-6;8-5-6-2-1-3-7(9)4-6/h10-11,13,15,17H,8-9,12,14H2,1-7H3;4-8,10-11H,1-3H3,(H,24,26);1-5,7-8H,(H,18,19)(H,20,21);1-7,9H,(H,17,18)(H,19,20);1-4H,(H,9,10)(H,11,12);1-4H,9H2.

What are the key properties of 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 1846.37 g/mol, XLogP of 16.84, 9 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzonitrile;tert-butyl 5-[(3-cyanophenyl)carbamoyl]-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]piperidine-1-carboxylate;N-(3-cyanophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 159400501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).