5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide

C29H31F3N4O6S — CID 162581224

About 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide

5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 162581224) has the molecular formula C29H31F3N4O6S and a molecular weight of 620.65 g/mol. Its IUPAC name is 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
• PubChem CID: 162581224
• Molecular Formula: C29H31F3N4O6S
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.19
• IUPAC Name: 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
• SMILES: C[C@H](Cc1ccc2[nH]c(C(=O)NCc3cc(O)cc(C(F)(F)F)c3)cc2c1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C29H31F3N4O6S/c1-16(33-15-27(39)19-4-6-26(38)24(11-19)36-43(2,41)42)7-17-3-5-23-20(8-17)12-25(35-23)28(40)34-14-18-9-21(29(30,31)32)13-22(37)10-18/h3-6,8-13,16,27,33,35-39H,7,14-15H2,1-2H3,(H,34,40)/t16-,27?/m1/s1
• InChIKey: SZWMDJQDSODYAJ-DKEDTHNGSA-N
• XLogP: 4.15
• TPSA: 163.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide (CID 162581224) is 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide is C[C@H](Cc1ccc2[nH]c(C(=O)NCc3cc(O)cc(C(F)(F)F)c3)cc2c1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?

The InChIKey is SZWMDJQDSODYAJ-DKEDTHNGSA-N. The full InChI is InChI=1S/C29H31F3N4O6S/c1-16(33-15-27(39)19-4-6-26(38)24(11-19)36-43(2,41)42)7-17-3-5-23-20(8-17)12-25(35-23)28(40)34-14-18-9-21(29(30,31)32)13-22(37)10-18/h3-6,8-13,16,27,33,35-39H,7,14-15H2,1-2H3,(H,34,40)/t16-,27?/m1/s1.

What are the key properties of 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?

5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 620.65 g/mol, XLogP of 4.15, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 162581224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).