methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate

C32H39N5O5 — CID 166524721

About methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate

methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (PubChem CID 166524721) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
• PubChem CID: 166524721
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
• SMILES: C/C=C\CCn1c(-c2nc3cc(C(=O)OC)cc(OC)c3n2C)cc2ccc([C@H]3CCCN3C(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C32H39N5O5/c1-8-9-10-15-36-25(29-34-23-17-21(30(38)41-7)19-26(40-6)27(23)35(29)5)18-20-13-14-22(33-28(20)36)24-12-11-16-37(24)31(39)42-32(2,3)4/h8-9,13-14,17-19,24H,10-12,15-16H2,1-7H3/b9-8-/t24-/m1/s1
• InChIKey: MUABWMATLLCAQD-XXXZYALBSA-N
• XLogP: 6.42
• TPSA: 100.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (CID 166524721) is methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is C/C=C\CCn1c(-c2nc3cc(C(=O)OC)cc(OC)c3n2C)cc2ccc([C@H]3CCCN3C(=O)OC(C)(C)C)nc21.

What is the InChIKey of methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The InChIKey is MUABWMATLLCAQD-XXXZYALBSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-8-9-10-15-36-25(29-34-23-17-21(30(38)41-7)19-26(40-6)27(23)35(29)5)18-20-13-14-22(33-28(20)36)24-12-11-16-37(24)31(39)42-32(2,3)4/h8-9,13-14,17-19,24H,10-12,15-16H2,1-7H3/b9-8-/t24-/m1/s1.

What are the key properties of methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166524721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).