[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate

C32H25N3O6S — CID 67621704

About [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate (PubChem CID 67621704) has the molecular formula C32H25N3O6S and a molecular weight of 579.63 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate
• PubChem CID: 67621704
• Molecular Formula: C32H25N3O6S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.15
• IUPAC Name: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate
• SMILES: COc1cc2c(-c3ccc4c(c3)CCO4)c(OC(=O)O)n(Cc3ccc4nsnc4c3)c2cc1OCc1ccccc1
• InChI: InChI=1S/C32H25N3O6S/c1-38-28-15-23-26(16-29(28)40-18-19-5-3-2-4-6-19)35(17-20-7-9-24-25(13-20)34-42-33-24)31(41-32(36)37)30(23)22-8-10-27-21(14-22)11-12-39-27/h2-10,13-16H,11-12,17-18H2,1H3,(H,36,37)
• InChIKey: GHIDWYZUYBKSLE-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate?

The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate (CID 67621704) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate.

What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate?

The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate is COc1cc2c(-c3ccc4c(c3)CCO4)c(OC(=O)O)n(Cc3ccc4nsnc4c3)c2cc1OCc1ccccc1.

What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate?

The InChIKey is GHIDWYZUYBKSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O6S/c1-38-28-15-23-26(16-29(28)40-18-19-5-3-2-4-6-19)35(17-20-7-9-24-25(13-20)34-42-33-24)31(41-32(36)37)30(23)22-8-10-27-21(14-22)11-12-39-27/h2-10,13-16H,11-12,17-18H2,1H3,(H,36,37).

What are the key properties of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate?

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate has a molecular weight of 579.63 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate is sourced from PubChem (CID 67621704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).