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

C27H36N4O4 — CID 26220990

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

methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26220990) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26220990
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccc(C(C)C)cc3)cc12
• InChI: InChI=1S/C27H36N4O4/c1-17(2)11-12-31-25(27(33)35-6)24(30-23(32)16-34-5)22-13-21(15-29-26(22)31)28-14-19-7-9-20(10-8-19)18(3)4/h7-10,13,15,17-18,28H,11-12,14,16H2,1-6H3,(H,30,32)
• InChIKey: NPUVBLIPWLJEJJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.19
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-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26220990) is methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

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

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

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

The InChIKey is NPUVBLIPWLJEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-17(2)11-12-31-25(27(33)35-6)24(30-23(32)16-34-5)22-13-21(15-29-26(22)31)28-14-19-7-9-20(10-8-19)18(3)4/h7-10,13,15,17-18,28H,11-12,14,16H2,1-6H3,(H,30,32).

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

methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 5.19, 11 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-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26220990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).