methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C22H34N4O5 — CID 45161684

About methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45161684) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45161684
• Molecular Formula: C22H34N4O5
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.25
• IUPAC Name: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC(C)C(C)(C)O)cc12
• InChI: InChI=1S/C22H34N4O5/c1-13(2)8-9-26-19(21(28)31-7)18(25-17(27)12-30-6)16-10-15(11-23-20(16)26)24-14(3)22(4,5)29/h10-11,13-14,24,29H,8-9,12H2,1-7H3,(H,25,27)
• InChIKey: GIDMXBPALYFDBH-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45161684) is methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC(C)C(C)(C)O)cc12.

What is the InChIKey of methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is GIDMXBPALYFDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-13(2)8-9-26-19(21(28)31-7)18(25-17(27)12-30-6)16-10-15(11-23-20(16)26)24-14(3)22(4,5)29/h10-11,13-14,24,29H,8-9,12H2,1-7H3,(H,25,27).

What are the key properties of methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45161684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).