methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C31H27N5O5 — CID 45159063

About methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159063) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45159063
• Molecular Formula: C31H27N5O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.20
• IUPAC Name: methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(CNc2cnc3c(c2)c(NC(=O)c2cccnc2)c(C(=O)OC)n3Cc2ccccc2)cc1
• InChI: InChI=1S/C31H27N5O5/c1-40-30(38)22-12-10-20(11-13-22)16-33-24-15-25-26(35-29(37)23-9-6-14-32-17-23)27(31(39)41-2)36(28(25)34-18-24)19-21-7-4-3-5-8-21/h3-15,17-18,33H,16,19H2,1-2H3,(H,35,37)
• InChIKey: FMPNDJYMJSJNEO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159063) is methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1ccc(CNc2cnc3c(c2)c(NC(=O)c2cccnc2)c(C(=O)OC)n3Cc2ccccc2)cc1.

What is the InChIKey of methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is FMPNDJYMJSJNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-40-30(38)22-12-10-20(11-13-22)16-33-24-15-25-26(35-29(37)23-9-6-14-32-17-23)27(31(39)41-2)36(28(25)34-18-24)19-21-7-4-3-5-8-21/h3-15,17-18,33H,16,19H2,1-2H3,(H,35,37).

What are the key properties of methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).