5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

C25H32N4O4 — CID 71284821

About 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284821) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 71284821
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CCc1c(-c2ccc3c(c2)cc(CN2C[C@@H](C)N(C)[C@@H](C)C2)n3C)[nH]c(=O)c(C(=O)O)c1O
• InChI: InChI=1S/C25H32N4O4/c1-6-19-22(26-24(31)21(23(19)30)25(32)33)16-7-8-20-17(9-16)10-18(28(20)5)13-29-11-14(2)27(4)15(3)12-29/h7-10,14-15H,6,11-13H2,1-5H3,(H,32,33)(H2,26,30,31)/t14-,15+
• InChIKey: FOLYMZQCIRLQCM-GASCZTMLSA-N
• XLogP: 3.02
• TPSA: 101.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284821) is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CN2C[C@@H](C)N(C)[C@@H](C)C2)n3C)[nH]c(=O)c(C(=O)O)c1O.

What is the InChIKey of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is FOLYMZQCIRLQCM-GASCZTMLSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-6-19-22(26-24(31)21(23(19)30)25(32)33)16-7-8-20-17(9-16)10-18(28(20)5)13-29-11-14(2)27(4)15(3)12-29/h7-10,14-15H,6,11-13H2,1-5H3,(H,32,33)(H2,26,30,31)/t14-,15+.

What are the key properties of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 452.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).