5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride

C25H34Cl2N4O4 — CID 89422891

About 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride

5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 89422891) has the molecular formula C25H34Cl2N4O4 and a molecular weight of 525.48 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
• PubChem CID: 89422891
• Molecular Formula: C25H34Cl2N4O4
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.20
• IUPAC Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride
• SMILES: CCc1c(-c2ccc3c(c2)cc(CNCC2CCCN(C)C2)n3C)[nH]c(=O)c(C(=O)O)c1O.Cl.Cl
• InChI: InChI=1S/C25H32N4O4.2ClH/c1-4-19-22(27-24(31)21(23(19)30)25(32)33)16-7-8-20-17(10-16)11-18(29(20)3)13-26-12-15-6-5-9-28(2)14-15;;/h7-8,10-11,15,26H,4-6,9,12-14H2,1-3H3,(H,32,33)(H2,27,30,31);2*1H
• InChIKey: VAAHXTXUBCRGDP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 110.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

The IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride (CID 89422891) is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride is CCc1c(-c2ccc3c(c2)cc(CNCC2CCCN(C)C2)n3C)[nH]c(=O)c(C(=O)O)c1O.Cl.Cl.

What is the InChIKey of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

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

What are the key properties of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride?

5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 525.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 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-[[(1-methylpiperidin-3-yl)methylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 89422891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).