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

C26H34N4O4 — CID 26142097

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

methyl 5-[(2,5-dimethylphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26142097) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 5-[(2,5-dimethylphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2,5-dimethylphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26142097
• Molecular Formula: C26H34N4O4
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.26
• IUPAC Name: methyl 5-[(2,5-dimethylphenyl)methylamino]-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(NCc3cc(C)ccc3C)cc12
• InChI: InChI=1S/C26H34N4O4/c1-16(2)9-10-30-24(26(32)34-6)23(29-22(31)15-33-5)21-12-20(14-28-25(21)30)27-13-19-11-17(3)7-8-18(19)4/h7-8,11-12,14,16,27H,9-10,13,15H2,1-6H3,(H,29,31)
• InChIKey: DNZQAQYPQMLWRB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-[(2,5-dimethylphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26142097) is methyl 5-[(2,5-dimethylphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[(2,5-dimethylphenyl)methylamino]-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(NCc3cc(C)ccc3C)cc12.

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

The InChIKey is DNZQAQYPQMLWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-16(2)9-10-30-24(26(32)34-6)23(29-22(31)15-33-5)21-12-20(14-28-25(21)30)27-13-19-11-17(3)7-8-18(19)4/h7-8,11-12,14,16,27H,9-10,13,15H2,1-6H3,(H,29,31).

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

methyl 5-[(2,5-dimethylphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2,5-dimethylphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26142097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).