tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide

C78H80Cl7IN20O4 — CID 160565271

About tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide

tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide (PubChem CID 160565271) has the molecular formula C78H80Cl7IN20O4 and a molecular weight of 1736.71 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide.

Molecular Properties

• Compound Name: tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide
• PubChem CID: 160565271
• Molecular Formula: C78H80Cl7IN20O4
• Molecular Weight: 1736.71 g/mol
• Exact Mass: 1732.35
• IUPAC Name: tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide
• SMILES: CC(C)(C#N)c1c[nH]c2ncc(Cl)cc12.CC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2cc(Cl)cnc21.CC(C)(C)OC(=O)n1cc(CC#N)c2cc(Cl)cnc21.CN(C)Cc1c[nH]c2ncc(Cl)cc12.C[N+](C)(C)Cc1c[nH]c2ncc(Cl)cc12.Clc1cnc2[nH]ccc2c1.N#CCc1c[nH]c2ncc(Cl)cc12.[I-]
• InChI: InChI=1S/C16H18ClN3O2.C14H14ClN3O2.C11H15ClN3.C11H10ClN3.C10H12ClN3.C9H6ClN3.C7H5ClN2.HI/c1-15(2,3)22-14(21)20-8-12(16(4,5)9-18)11-6-10(17)7-19-13(11)20;1-14(2,3)20-13(19)18-8-9(4-5-16)11-6-10(15)7-17-12(11)18;1-15(2,3)7-8-5-13-11-10(8)4-9(12)6-14-11;1-11(2,6-13)9-5-15-10-8(9)3-7(12)4-14-10;1-14(2)6-7-4-12-10-9(7)3-8(11)5-13-10;10-7-3-8-6(1-2-11)4-12-9(8)13-5-7;8-6-3-5-1-2-9-7(5)10-4-6;/h6-8H,1-5H3;6-8H,4H2,1-3H3;4-6H,7H2,1-3H3,(H,13,14);3-5H,1-2H3,(H,14,15);3-5H,6H2,1-2H3,(H,12,13);3-5H,1H2,(H,12,13);1-4H,(H,9,10);1H/q;;+1;;;;;/p-1
• InChIKey: LIKRHKZYIZEIMJ-UHFFFAOYSA-M
• XLogP: 17.03
• TPSA: 330.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.71
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide?

The IUPAC name of tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide (CID 160565271) is tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide.

What is the SMILES notation for tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide?

The canonical SMILES for tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide is CC(C)(C#N)c1c[nH]c2ncc(Cl)cc12.CC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2cc(Cl)cnc21.CC(C)(C)OC(=O)n1cc(CC#N)c2cc(Cl)cnc21.CN(C)Cc1c[nH]c2ncc(Cl)cc12.C[N+](C)(C)Cc1c[nH]c2ncc(Cl)cc12.Clc1cnc2[nH]ccc2c1.N#CCc1c[nH]c2ncc(Cl)cc12.[I-].

What is the InChIKey of tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide?

The InChIKey is LIKRHKZYIZEIMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18ClN3O2.C14H14ClN3O2.C11H15ClN3.C11H10ClN3.C10H12ClN3.C9H6ClN3.C7H5ClN2.HI/c1-15(2,3)22-14(21)20-8-12(16(4,5)9-18)11-6-10(17)7-19-13(11)20;1-14(2,3)20-13(19)18-8-9(4-5-16)11-6-10(15)7-17-12(11)18;1-15(2,3)7-8-5-13-11-10(8)4-9(12)6-14-11;1-11(2,6-13)9-5-15-10-8(9)3-7(12)4-14-10;1-14(2)6-7-4-12-10-9(7)3-8(11)5-13-10;10-7-3-8-6(1-2-11)4-12-9(8)13-5-7;8-6-3-5-1-2-9-7(5)10-4-6;/h6-8H,1-5H3;6-8H,4H2,1-3H3;4-6H,7H2,1-3H3,(H,13,14);3-5H,1-2H3,(H,14,15);3-5H,6H2,1-2H3,(H,12,13);3-5H,1H2,(H,12,13);1-4H,(H,9,10);1H/q;;+1;;;;;/p-1.

What are the key properties of tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide?

tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide has a molecular weight of 1736.71 g/mol, XLogP of 17.03, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-chloro-3-(cyanomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-(2-cyanopropan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl-trimethylazanium;iodide is sourced from PubChem (CID 160565271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).