5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid

C29H32F3N5O5S — CID 19079586

About 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079586) has the molecular formula C29H32F3N5O5S and a molecular weight of 619.67 g/mol. Its IUPAC name is 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 19079586
• Molecular Formula: C29H32F3N5O5S
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.21
• IUPAC Name: 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
• SMILES: CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(N(C)S(=O)(=O)CC(F)(F)F)cc1)NCC(O)c1ccc(N)nc1
• InChI: InChI=1S/C29H32F3N5O5S/c1-18(34-15-26(38)21-6-10-27(33)35-14-21)11-20-5-9-24-22(12-20)13-25(28(39)40)37(24)16-19-3-7-23(8-4-19)36(2)43(41,42)17-29(30,31)32/h3-10,12-14,18,26,34,38H,11,15-17H2,1-2H3,(H2,33,35)(H,39,40)
• InChIKey: BAKKOBSICFSQLW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 150.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The IUPAC name of 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid (CID 19079586) is 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(N(C)S(=O)(=O)CC(F)(F)F)cc1)NCC(O)c1ccc(N)nc1.

What is the InChIKey of 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The InChIKey is BAKKOBSICFSQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O5S/c1-18(34-15-26(38)21-6-10-27(33)35-14-21)11-20-5-9-24-22(12-20)13-25(28(39)40)37(24)16-19-3-7-23(8-4-19)36(2)43(41,42)17-29(30,31)32/h3-10,12-14,18,26,34,38H,11,15-17H2,1-2H3,(H2,33,35)(H,39,40).

What are the key properties of 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 619.67 g/mol, XLogP of 3.95, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).