3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide

C30H35N3O5S — CID 71063585

About 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide

3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide (PubChem CID 71063585) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide
• PubChem CID: 71063585
• Molecular Formula: C30H35N3O5S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.23
• IUPAC Name: 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide
• SMILES: CCCOc1ccc(CCc2cccc(C(=O)NC)c2)cc1S(=O)(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C30H35N3O5S/c1-3-15-38-28-14-13-22(12-11-21-7-6-8-23(16-21)30(35)31-2)17-29(28)39(36,37)33-25(20-34)18-24-19-32-27-10-5-4-9-26(24)27/h4-10,13-14,16-17,19,25,32-34H,3,11-12,15,18,20H2,1-2H3,(H,31,35)/t25-/m1/s1
• InChIKey: QKGUGGKMYPNSIP-RUZDIDTESA-N
• XLogP: 3.98
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide?

The IUPAC name of 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide (CID 71063585) is 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide.

What is the SMILES notation for 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide?

The canonical SMILES for 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide is CCCOc1ccc(CCc2cccc(C(=O)NC)c2)cc1S(=O)(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.

What is the InChIKey of 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide?

The InChIKey is QKGUGGKMYPNSIP-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-3-15-38-28-14-13-22(12-11-21-7-6-8-23(16-21)30(35)31-2)17-29(28)39(36,37)33-25(20-34)18-24-19-32-27-10-5-4-9-26(24)27/h4-10,13-14,16-17,19,25,32-34H,3,11-12,15,18,20H2,1-2H3,(H,31,35)/t25-/m1/s1.

What are the key properties of 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide?

3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide has a molecular weight of 549.69 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-propoxyphenyl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 71063585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).