5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid

C28H30N6O5S — CID 54203454

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

5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 54203454) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 54203454
• Molecular Formula: C28H30N6O5S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.20
• IUPAC Name: 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
• SMILES: CNS(=O)(=O)c1cccc(Cn2c(C(=O)O)cc3cc(CC(C)NCC(O)c4cnc(N)c(C#N)c4)ccc32)c1
• InChI: InChI=1S/C28H30N6O5S/c1-17(32-15-26(35)22-11-21(13-29)27(30)33-14-22)8-18-6-7-24-20(9-18)12-25(28(36)37)34(24)16-19-4-3-5-23(10-19)40(38,39)31-2/h3-7,9-12,14,17,26,31-32,35H,8,15-16H2,1-2H3,(H2,30,33)(H,36,37)
• InChIKey: PQVVOTIDFVIRKP-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 183.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid (CID 54203454) is 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid.

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

The canonical SMILES for 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid is CNS(=O)(=O)c1cccc(Cn2c(C(=O)O)cc3cc(CC(C)NCC(O)c4cnc(N)c(C#N)c4)ccc32)c1.

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

The InChIKey is PQVVOTIDFVIRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S/c1-17(32-15-26(35)22-11-21(13-29)27(30)33-14-22)8-18-6-7-24-20(9-18)12-25(28(36)37)34(24)16-19-4-3-5-23(10-19)40(38,39)31-2/h3-7,9-12,14,17,26,31-32,35H,8,15-16H2,1-2H3,(H2,30,33)(H,36,37).

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

5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 562.65 g/mol, XLogP of 2.40, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 54203454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).