tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide

C85H101IN20O4 — CID 160670143

About tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide

tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide (PubChem CID 160670143) has the molecular formula C85H101IN20O4 and a molecular weight of 1593.78 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide.

Molecular Properties

• Compound Name: tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide
• PubChem CID: 160670143
• Molecular Formula: C85H101IN20O4
• Molecular Weight: 1593.78 g/mol
• Exact Mass: 1592.74
• IUPAC Name: tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide
• SMILES: Cc1ccc2[nH]cc(C(C)(C)C#N)c2n1.Cc1ccc2[nH]cc(CC#N)c2n1.Cc1ccc2[nH]cc(CN(C)C)c2n1.Cc1ccc2[nH]cc(C[N+](C)(C)C)c2n1.Cc1ccc2[nH]ccc2n1.Cc1ccc2c(n1)c(C(C)(C)C#N)cn2C(=O)OC(C)(C)C.Cc1ccc2c(n1)c(CC#N)cn2C(=O)OC(C)(C)C.[I-]
• InChI: InChI=1S/C17H21N3O2.C15H17N3O2.C12H18N3.C12H13N3.C11H15N3.C10H9N3.C8H8N2.HI/c1-11-7-8-13-14(19-11)12(17(5,6)10-18)9-20(13)15(21)22-16(2,3)4;1-10-5-6-12-13(17-10)11(7-8-16)9-18(12)14(19)20-15(2,3)4;1-9-5-6-11-12(14-9)10(7-13-11)8-15(2,3)4;1-8-4-5-10-11(15-8)9(6-14-10)12(2,3)7-13;1-8-4-5-10-11(13-8)9(6-12-10)7-14(2)3;1-7-2-3-9-10(13-7)8(4-5-11)6-12-9;1-6-2-3-7-8(10-6)4-5-9-7;/h7-9H,1-6H3;5-6,9H,7H2,1-4H3;5-7,13H,8H2,1-4H3;4-6,14H,1-3H3;4-6,12H,7H2,1-3H3;2-3,6,12H,4H2,1H3;2-5,9H,1H3;1H/q;;+1;;;;;/p-1
• InChIKey: APRXAHDOSPCSBK-UHFFFAOYSA-M
• XLogP: 14.62
• 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	1593.78
LogP ≤ 5	14.62
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 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide?

The IUPAC name of tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide (CID 160670143) is tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide.

What is the SMILES notation for tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide?

The canonical SMILES for tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide is Cc1ccc2[nH]cc(C(C)(C)C#N)c2n1.Cc1ccc2[nH]cc(CC#N)c2n1.Cc1ccc2[nH]cc(CN(C)C)c2n1.Cc1ccc2[nH]cc(C[N+](C)(C)C)c2n1.Cc1ccc2[nH]ccc2n1.Cc1ccc2c(n1)c(C(C)(C)C#N)cn2C(=O)OC(C)(C)C.Cc1ccc2c(n1)c(CC#N)cn2C(=O)OC(C)(C)C.[I-].

What is the InChIKey of tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide?

The InChIKey is APRXAHDOSPCSBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N3O2.C15H17N3O2.C12H18N3.C12H13N3.C11H15N3.C10H9N3.C8H8N2.HI/c1-11-7-8-13-14(19-11)12(17(5,6)10-18)9-20(13)15(21)22-16(2,3)4;1-10-5-6-12-13(17-10)11(7-8-16)9-18(12)14(19)20-15(2,3)4;1-9-5-6-11-12(14-9)10(7-13-11)8-15(2,3)4;1-8-4-5-10-11(15-8)9(6-14-10)12(2,3)7-13;1-8-4-5-10-11(13-8)9(6-12-10)7-14(2)3;1-7-2-3-9-10(13-7)8(4-5-11)6-12-9;1-6-2-3-7-8(10-6)4-5-9-7;/h7-9H,1-6H3;5-6,9H,7H2,1-4H3;5-7,13H,8H2,1-4H3;4-6,14H,1-3H3;4-6,12H,7H2,1-3H3;2-3,6,12H,4H2,1H3;2-5,9H,1H3;1H/q;;+1;;;;;/p-1.

What are the key properties of tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide?

tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide has a molecular weight of 1593.78 g/mol, XLogP of 14.62, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(cyanomethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 3-(2-cyanopropan-2-yl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;N,N-dimethyl-1-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;2-methyl-2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)propanenitrile;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide is sourced from PubChem (CID 160670143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).