N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide

C28H31N3O5S — CID 58831906

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide (PubChem CID 58831906) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide
• PubChem CID: 58831906
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide
• SMILES: CCCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C28H31N3O5S/c1-3-13-36-27-12-11-20(19-7-6-8-22(14-19)31-37(2,34)35)16-25(27)28(33)30-23(18-32)15-21-17-29-26-10-5-4-9-24(21)26/h4-12,14,16-17,23,29,31-32H,3,13,15,18H2,1-2H3,(H,30,33)/t23-/m1/s1
• InChIKey: GWTJJXYVRBMOKO-HSZRJFAPSA-N
• XLogP: 4.33
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide?

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide (CID 58831906) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide.

What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide?

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide is CCCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.

What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide?

The InChIKey is GWTJJXYVRBMOKO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-3-13-36-27-12-11-20(19-7-6-8-22(14-19)31-37(2,34)35)16-25(27)28(33)30-23(18-32)15-21-17-29-26-10-5-4-9-24(21)26/h4-12,14,16-17,23,29,31-32H,3,13,15,18H2,1-2H3,(H,30,33)/t23-/m1/s1.

What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide?

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide has a molecular weight of 521.64 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide is sourced from PubChem (CID 58831906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).