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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide

C103H127BrIN23O7 — CID 157358330

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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide (PubChem CID 157358330) has the molecular formula C103H127BrIN23O7 and a molecular weight of 2006.11 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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide
• PubChem CID: 157358330
• Molecular Formula: C103H127BrIN23O7
• Molecular Weight: 2006.11 g/mol
• Exact Mass: 2003.85
• 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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide
• SMILES: CC(C)OC(=O)C(=O)CBr.Cc1ccc2[nH]cc(C(C)(C)C#N)c2n1.Cc1ccc2[nH]cc(C(C)(C)CN)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.C12H17N3.C12H13N3.C11H15N3.C10H9N3.C8H8N2.C6H9BrO3.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;2*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;1-4(2)10-6(9)5(8)3-7;/h7-9H,1-6H3;5-6,9H,7H2,1-4H3;5-7,13H,8H2,1-4H3;4-6,14H,7,13H2,1-3H3;4-6,14H,1-3H3;4-6,12H,7H2,1-3H3;2-3,6,12H,4H2,1H3;2-5,9H,1H3;4H,3H2,1-2H3;1H/q;;+1;;;;;;;/p-1
• InChIKey: FYKCKOQVNBHTAN-UHFFFAOYSA-M
• XLogP: 17.63
• TPSA: 428.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.11
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide (CID 157358330) 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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide is CC(C)OC(=O)C(=O)CBr.Cc1ccc2[nH]cc(C(C)(C)C#N)c2n1.Cc1ccc2[nH]cc(C(C)(C)CN)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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide?

The InChIKey is FYKCKOQVNBHTAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N3O2.C15H17N3O2.C12H18N3.C12H17N3.C12H13N3.C11H15N3.C10H9N3.C8H8N2.C6H9BrO3.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;2*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;1-4(2)10-6(9)5(8)3-7;/h7-9H,1-6H3;5-6,9H,7H2,1-4H3;5-7,13H,8H2,1-4H3;4-6,14H,7,13H2,1-3H3;4-6,14H,1-3H3;4-6,12H,7H2,1-3H3;2-3,6,12H,4H2,1H3;2-5,9H,1H3;4H,3H2,1-2H3;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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide has a molecular weight of 2006.11 g/mol, XLogP of 17.63, 13 rotatable bonds, 7 hydrogen bond donors, and 23 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)propan-1-amine;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;propan-2-yl 3-bromo-2-oxopropanoate;trimethyl-[(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]azanium;iodide is sourced from PubChem (CID 157358330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).