[4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate

C37H39N3O8S — CID 19793616

About [4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate

[4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate (PubChem CID 19793616) has the molecular formula C37H39N3O8S and a molecular weight of 685.80 g/mol. Its IUPAC name is [4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate.

Molecular Properties

• Compound Name: [4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate
• PubChem CID: 19793616
• Molecular Formula: C37H39N3O8S
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.25
• IUPAC Name: [4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-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)ccc1C(C)c1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12
• InChI: InChI=1S/C37H39N3O8S/c1-23(31-22-38-32-17-15-27(21-30(31)32)39-36(43)47-28-11-7-8-12-28)29-16-14-26(20-33(29)46-5)35(42)40-49(44,45)34-13-9-6-10-25(34)18-19-37(3,4)48-24(2)41/h6,9-10,13-17,20-23,28,38H,7-8,11-12H2,1-5H3,(H,39,43)(H,40,42)
• InChIKey: QSKOKECQGJZLFF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 152.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate (CID 19793616) is [4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate.

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

The canonical SMILES for [4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-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)ccc1C(C)c1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12.

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

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

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

[4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate has a molecular weight of 685.80 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]ethyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate is sourced from PubChem (CID 19793616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).