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

C38H41N3O8S — CID 19793620

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

[1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate (PubChem CID 19793620) has the molecular formula C38H41N3O8S and a molecular weight of 699.83 g/mol. Its IUPAC name is [1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate
• PubChem CID: 19793620
• Molecular Formula: C38H41N3O8S
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.26
• IUPAC Name: [1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate
• SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C#CC(OC(C)=O)C(C)C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
• InChI: InChI=1S/C38H41N3O8S/c1-24(2)34(48-25(3)42)19-16-26-10-6-9-13-36(26)50(45,46)40-37(43)28-15-14-27(35(21-28)47-5)20-29-23-41(4)33-18-17-30(22-32(29)33)39-38(44)49-31-11-7-8-12-31/h6,9-10,13-15,17-18,21-24,31,34H,7-8,11-12,20H2,1-5H3,(H,39,44)(H,40,43)
• InChIKey: GSLOIVOIRJWRDV-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 142.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	6.33
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 [1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate?

The IUPAC name of [1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate (CID 19793620) is [1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate.

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

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

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

The InChIKey is GSLOIVOIRJWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O8S/c1-24(2)34(48-25(3)42)19-16-26-10-6-9-13-36(26)50(45,46)40-37(43)28-15-14-27(35(21-28)47-5)20-29-23-41(4)33-18-17-30(22-32(29)33)39-38(44)49-31-11-7-8-12-31/h6,9-10,13-15,17-18,21-24,31,34H,7-8,11-12,20H2,1-5H3,(H,39,44)(H,40,43).

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

[1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate has a molecular weight of 699.83 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate is sourced from PubChem (CID 19793620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).