methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H28N4O4 — CID 45163964

About methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45163964) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45163964
• Molecular Formula: C26H28N4O4
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CCC(C)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2Cc1ccccc1
• InChI: InChI=1S/C26H28N4O4/c1-4-17(2)13-27-20-12-21-22(29-25(31)19-10-11-34-16-19)23(26(32)33-3)30(24(21)28-14-20)15-18-8-6-5-7-9-18/h5-12,14,16-17,27H,4,13,15H2,1-3H3,(H,29,31)
• InChIKey: BVOIETRFDCIJGC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45163964) is methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is CCC(C)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2Cc1ccccc1.

What is the InChIKey of methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is BVOIETRFDCIJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-4-17(2)13-27-20-12-21-22(29-25(31)19-10-11-34-16-19)23(26(32)33-3)30(24(21)28-14-20)15-18-8-6-5-7-9-18/h5-12,14,16-17,27H,4,13,15H2,1-3H3,(H,29,31).

What are the key properties of methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzyl-3-(furan-3-carbonylamino)-5-(2-methylbutylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45163964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).