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

C26H27N5O3 — CID 26140596

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

methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26140596) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26140596
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1Cc1ccccc1
• InChI: InChI=1S/C26H27N5O3/c1-17(2)13-28-20-12-21-22(30-25(32)19-10-7-11-27-14-19)23(26(33)34-3)31(24(21)29-15-20)16-18-8-5-4-6-9-18/h4-12,14-15,17,28H,13,16H2,1-3H3,(H,30,32)
• InChIKey: GZMXBWYCCSRJPO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26140596) is methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1Cc1ccccc1.

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

The InChIKey is GZMXBWYCCSRJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17(2)13-28-20-12-21-22(30-25(32)19-10-7-11-27-14-19)23(26(33)34-3)31(24(21)29-15-20)16-18-8-5-4-6-9-18/h4-12,14-15,17,28H,13,16H2,1-3H3,(H,30,32).

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

methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26140596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).