ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate

C31H26N4O5 — CID 126303262

About ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate

ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate (PubChem CID 126303262) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
• PubChem CID: 126303262
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
• SMILES: CCOC(=O)[C@@H](C)n1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C31H26N4O5/c1-4-39-31(37)19(2)34-18-20(21-10-6-8-13-25(21)34)17-32-35-29(33-24-12-7-5-11-22(24)30(35)36)28-16-23-26(38-3)14-9-15-27(23)40-28/h5-19H,4H2,1-3H3/t19-/m1/s1
• InChIKey: VXQBCPOCMGIISY-LJQANCHMSA-N
• XLogP: 5.78
• TPSA: 100.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

The IUPAC name of ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate (CID 126303262) is ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate.

What is the SMILES notation for ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

The canonical SMILES for ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate is CCOC(=O)[C@@H](C)n1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21.

What is the InChIKey of ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

The InChIKey is VXQBCPOCMGIISY-LJQANCHMSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-4-39-31(37)19(2)34-18-20(21-10-6-8-13-25(21)34)17-32-35-29(33-24-12-7-5-11-22(24)30(35)36)28-16-23-26(38-3)14-9-15-27(23)40-28/h5-19H,4H2,1-3H3/t19-/m1/s1.

What are the key properties of ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate has a molecular weight of 534.57 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate is sourced from PubChem (CID 126303262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).