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

C₂₁H₂₅N₃O₄ — CID 118951347

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

5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 118951347) has the molecular formula C₂₁H₂₅N₃O₄ and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 118951347
• Molecular Formula: C₂₁H₂₅N₃O₄
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: 5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CCc1c(-c2ccc3c(C)c(CN(C)CC)[nH]c3c2)[nH]c(=O)c(C(=O)O)c1O
• InChI: InChI=1S/C21H25N3O4/c1-5-13-18(23-20(26)17(19(13)25)21(27)28)12-7-8-14-11(3)16(10-24(4)6-2)22-15(14)9-12/h7-9,22H,5-6,10H2,1-4H3,(H,27,28)(H2,23,25,26)
• InChIKey: RVGBWPZTLNRIMT-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 109.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 118951347) is 5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(C)c(CN(C)CC)[nH]c3c2)[nH]c(=O)c(C(=O)O)c1O.

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

The InChIKey is RVGBWPZTLNRIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-13-18(23-20(26)17(19(13)25)21(27)28)12-7-8-14-11(3)16(10-24(4)6-2)22-15(14)9-12/h7-9,22H,5-6,10H2,1-4H3,(H,27,28)(H2,23,25,26).

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

5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-[2-[[ethyl(methyl)amino]methyl]-3-methyl-1H-indol-6-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118951347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118951347 — identifiers, structure, computed properties (public domain)

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