[1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate

C31H29N3O7S — CID 67622563

About [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate

[1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate (PubChem CID 67622563) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate
• PubChem CID: 67622563
• Molecular Formula: C31H29N3O7S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.17
• IUPAC Name: [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate
• SMILES: CCOC(=O)Oc1c(-c2ccc3nsnc3c2)c2cc(OC)c(OC3CCCC3)cc2n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H29N3O7S/c1-3-37-31(35)41-30-29(19-9-10-22-23(13-19)33-42-32-22)21-14-26(36-2)28(40-20-6-4-5-7-20)15-24(21)34(30)16-18-8-11-25-27(12-18)39-17-38-25/h8-15,20H,3-7,16-17H2,1-2H3
• InChIKey: MWGAYWQQEWFRCV-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 103.16 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate?

The IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate (CID 67622563) is [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate.

What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate?

The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate is CCOC(=O)Oc1c(-c2ccc3nsnc3c2)c2cc(OC)c(OC3CCCC3)cc2n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate?

The InChIKey is MWGAYWQQEWFRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S/c1-3-37-31(35)41-30-29(19-9-10-22-23(13-19)33-42-32-22)21-14-26(36-2)28(40-20-6-4-5-7-20)15-24(21)34(30)16-18-8-11-25-27(12-18)39-17-38-25/h8-15,20H,3-7,16-17H2,1-2H3.

What are the key properties of [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate?

[1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate has a molecular weight of 587.65 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate is sourced from PubChem (CID 67622563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).