[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid

C23H22BN3O5 — CID 166523979

About [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid (PubChem CID 166523979) has the molecular formula C23H22BN3O5 and a molecular weight of 431.26 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid
• PubChem CID: 166523979
• Molecular Formula: C23H22BN3O5
• Molecular Weight: 431.26 g/mol
• Exact Mass: 431.17
• IUPAC Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid
• SMILES: O=C(Cc1c2n(c3ncccc13)CCCC2=O)N[C@@H](Cc1coc2ccccc12)B(O)O
• InChI: InChI=1S/C23H22BN3O5/c28-18-7-4-10-27-22(18)17(16-6-3-9-25-23(16)27)12-21(29)26-20(24(30)31)11-14-13-32-19-8-2-1-5-15(14)19/h1-3,5-6,8-9,13,20,30-31H,4,7,10-12H2,(H,26,29)/t20-/m0/s1
• InChIKey: XXZKNYMZXMVAFP-FQEVSTJZSA-N
• XLogP: 2.04
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.26
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid?

The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid (CID 166523979) is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid.

What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid?

The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid is O=C(Cc1c2n(c3ncccc13)CCCC2=O)N[C@@H](Cc1coc2ccccc12)B(O)O.

What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid?

The InChIKey is XXZKNYMZXMVAFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22BN3O5/c28-18-7-4-10-27-22(18)17(16-6-3-9-25-23(16)27)12-21(29)26-20(24(30)31)11-14-13-32-19-8-2-1-5-15(14)19/h1-3,5-6,8-9,13,20,30-31H,4,7,10-12H2,(H,26,29)/t20-/m0/s1.

What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid?

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid has a molecular weight of 431.26 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 166523979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).