tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide

C61H63Cl5IN15O4 — CID 162054167

About tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide

tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide (PubChem CID 162054167) has the molecular formula C61H63Cl5IN15O4 and a molecular weight of 1374.44 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide
• PubChem CID: 162054167
• Molecular Formula: C61H63Cl5IN15O4
• Molecular Weight: 1374.44 g/mol
• Exact Mass: 1371.27
• IUPAC Name: tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide
• SMILES: CC(C)(C#N)c1c[nH]c2cc(Cl)cnc12.CC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2ncc(Cl)cc21.CC(C)(C)OC(=O)n1cc(CC#N)c2ncc(Cl)cc21.C[N+](C)(C)Cc1c[nH]c2cc(Cl)cnc12.N#CCc1c[nH]c2cc(Cl)cnc12.[I-]
• InChI: InChI=1S/C16H18ClN3O2.C14H14ClN3O2.C11H15ClN3.C11H10ClN3.C9H6ClN3.HI/c1-15(2,3)22-14(21)20-8-11(16(4,5)9-18)13-12(20)6-10(17)7-19-13;1-14(2,3)20-13(19)18-8-9(4-5-16)12-11(18)6-10(15)7-17-12;1-15(2,3)7-8-5-13-10-4-9(12)6-14-11(8)10;1-11(2,6-13)8-5-14-9-3-7(12)4-15-10(8)9;10-7-3-8-9(13-5-7)6(1-2-11)4-12-8;/h6-8H,1-5H3;6-8H,4H2,1-3H3;4-6,13H,7H2,1-3H3;3-5,14H,1-2H3;3-5,12H,1H2;1H/q;;+1;;;/p-1
• InChIKey: BJRRFMWPVUGFOO-UHFFFAOYSA-M
• XLogP: 12.54
• TPSA: 269.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.44
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide?

The IUPAC name of tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide (CID 162054167) is tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide.

What is the SMILES notation for tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide?

The canonical SMILES for tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide is CC(C)(C#N)c1c[nH]c2cc(Cl)cnc12.CC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2ncc(Cl)cc21.CC(C)(C)OC(=O)n1cc(CC#N)c2ncc(Cl)cc21.C[N+](C)(C)Cc1c[nH]c2cc(Cl)cnc12.N#CCc1c[nH]c2cc(Cl)cnc12.[I-].

What is the InChIKey of tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide?

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

What are the key properties of tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide?

tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide has a molecular weight of 1374.44 g/mol, XLogP of 12.54, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide is sourced from PubChem (CID 162054167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).