methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

C25H32N4O4 — CID 26137766

About methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26137766) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26137766
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccc(C)cc3)cc12
• InChI: InChI=1S/C25H32N4O4/c1-16(2)10-11-29-23(25(31)33-5)22(28-21(30)15-32-4)20-12-19(14-27-24(20)29)26-13-18-8-6-17(3)7-9-18/h6-9,12,14,16,26H,10-11,13,15H2,1-5H3,(H,28,30)
• InChIKey: YSOPAGUMQWAMBX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26137766) is methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccc(C)cc3)cc12.

What is the InChIKey of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is YSOPAGUMQWAMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-16(2)10-11-29-23(25(31)33-5)22(28-21(30)15-32-4)20-12-19(14-27-24(20)29)26-13-18-8-6-17(3)7-9-18/h6-9,12,14,16,26H,10-11,13,15H2,1-5H3,(H,28,30).

What are the key properties of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26137766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).