3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate

C31H26N2O7S — CID 86602344

About 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate

3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate (PubChem CID 86602344) has the molecular formula C31H26N2O7S and a molecular weight of 570.62 g/mol. Its IUPAC name is 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate.

Molecular Properties

• Compound Name: 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate
• PubChem CID: 86602344
• Molecular Formula: C31H26N2O7S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.15
• IUPAC Name: 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate
• SMILES: CS(=O)(=O)OCCCn1cc(C2=C(c3cc(OCc4ccccc4)cc4ccoc34)C(=O)NC2=O)c2ccccc21
• InChI: InChI=1S/C31H26N2O7S/c1-41(36,37)40-14-7-13-33-18-25(23-10-5-6-11-26(23)33)28-27(30(34)32-31(28)35)24-17-22(16-21-12-15-38-29(21)24)39-19-20-8-3-2-4-9-20/h2-6,8-12,15-18H,7,13-14,19H2,1H3,(H,32,34,35)
• InChIKey: WOAFUZSJTPMAMP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate?

The IUPAC name of 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate (CID 86602344) is 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate.

What is the SMILES notation for 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate?

The canonical SMILES for 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate is CS(=O)(=O)OCCCn1cc(C2=C(c3cc(OCc4ccccc4)cc4ccoc34)C(=O)NC2=O)c2ccccc21.

What is the InChIKey of 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate?

The InChIKey is WOAFUZSJTPMAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7S/c1-41(36,37)40-14-7-13-33-18-25(23-10-5-6-11-26(23)33)28-27(30(34)32-31(28)35)24-17-22(16-21-12-15-38-29(21)24)39-19-20-8-3-2-4-9-20/h2-6,8-12,15-18H,7,13-14,19H2,1H3,(H,32,34,35).

What are the key properties of 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate?

3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate has a molecular weight of 570.62 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1-benzofuran-7-yl)pyrrol-3-yl]indol-1-yl]propyl methanesulfonate is sourced from PubChem (CID 86602344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).