5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid

C31H31F6N3O5S — CID 19079640

About 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079640) has the molecular formula C31H31F6N3O5S and a molecular weight of 671.66 g/mol. Its IUPAC name is 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 19079640
• Molecular Formula: C31H31F6N3O5S
• Molecular Weight: 671.66 g/mol
• Exact Mass: 671.19
• IUPAC Name: 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
• SMILES: CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(N(C)S(=O)(=O)CC(F)(F)F)c1)NCC(O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H31F6N3O5S/c1-19(38-16-28(41)22-6-4-7-24(14-22)31(35,36)37)11-20-9-10-26-23(12-20)15-27(29(42)43)40(26)17-21-5-3-8-25(13-21)39(2)46(44,45)18-30(32,33)34/h3-10,12-15,19,28,38,41H,11,16-18H2,1-2H3,(H,42,43)
• InChIKey: PBIFGOOTFKTRCB-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The IUPAC name of 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid (CID 19079640) is 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(N(C)S(=O)(=O)CC(F)(F)F)c1)NCC(O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The InChIKey is PBIFGOOTFKTRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N3O5S/c1-19(38-16-28(41)22-6-4-7-24(14-22)31(35,36)37)11-20-9-10-26-23(12-20)15-27(29(42)43)40(26)17-21-5-3-8-25(13-21)39(2)46(44,45)18-30(32,33)34/h3-10,12-15,19,28,38,41H,11,16-18H2,1-2H3,(H,42,43).

What are the key properties of 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 671.66 g/mol, XLogP of 5.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).