[7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

C37H29NO6 — CID 130274327

About [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

[7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130274327) has the molecular formula C37H29NO6 and a molecular weight of 583.64 g/mol. Its IUPAC name is [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 130274327
• Molecular Formula: C37H29NO6
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.20
• IUPAC Name: [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: COc1cccc2oc(-c3ccccc3)c(-c3cccc4c(CCCOc5cccc6ccccc56)c(OC(=O)O)[nH]c34)c12
• InChI: InChI=1S/C37H29NO6/c1-41-30-20-9-21-31-33(30)32(35(43-31)24-12-3-2-4-13-24)28-17-8-16-26-27(36(38-34(26)28)44-37(39)40)18-10-22-42-29-19-7-14-23-11-5-6-15-25(23)29/h2-9,11-17,19-21,38H,10,18,22H2,1H3,(H,39,40)
• InChIKey: OZYMGBPAQYPGOM-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 93.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130274327) is [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The canonical SMILES for [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is COc1cccc2oc(-c3ccccc3)c(-c3cccc4c(CCCOc5cccc6ccccc56)c(OC(=O)O)[nH]c34)c12.

What is the InChIKey of [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The InChIKey is OZYMGBPAQYPGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NO6/c1-41-30-20-9-21-31-33(30)32(35(43-31)24-12-3-2-4-13-24)28-17-8-16-26-27(36(38-34(26)28)44-37(39)40)18-10-22-42-29-19-7-14-23-11-5-6-15-25(23)29/h2-9,11-17,19-21,38H,10,18,22H2,1H3,(H,39,40).

What are the key properties of [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

[7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 583.64 g/mol, XLogP of 9.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130274327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).