[4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate

C37H39N3O8S — CID 67884075

About [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate

[4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate (PubChem CID 67884075) has the molecular formula C37H39N3O8S and a molecular weight of 685.80 g/mol. Its IUPAC name is [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate.

Molecular Properties

• Compound Name: [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate
• PubChem CID: 67884075
• Molecular Formula: C37H39N3O8S
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.25
• IUPAC Name: [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate
• SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C#CC(C)(C)OC(C)=O)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
• InChI: InChI=1S/C37H39N3O8S/c1-24(41)48-37(2,3)19-18-25-10-6-9-13-34(25)49(44,45)39-35(42)27-15-14-26(33(21-27)46-5)20-28-23-40(4)32-17-16-29(22-31(28)32)38-36(43)47-30-11-7-8-12-30/h6,9-10,13-17,21-23,30H,7-8,11-12,20H2,1-5H3,(H,38,43)(H,39,42)
• InChIKey: CVMAJALKVOBBND-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 142.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate?

The IUPAC name of [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate (CID 67884075) is [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate.

What is the SMILES notation for [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate?

The canonical SMILES for [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C#CC(C)(C)OC(C)=O)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12.

What is the InChIKey of [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate?

The InChIKey is CVMAJALKVOBBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O8S/c1-24(41)48-37(2,3)19-18-25-10-6-9-13-34(25)49(44,45)39-35(42)27-15-14-26(33(21-27)46-5)20-28-23-40(4)32-17-16-29(22-31(28)32)38-36(43)47-30-11-7-8-12-30/h6,9-10,13-17,21-23,30H,7-8,11-12,20H2,1-5H3,(H,38,43)(H,39,42).

What are the key properties of [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate?

[4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate has a molecular weight of 685.80 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate is sourced from PubChem (CID 67884075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).