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

C26H27N3O4 — CID 71291840

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

5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71291840) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 71291840
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CCc1c(-c2ccc3c(c2)cc(CN[C@H](C)c2ccccc2)n3C)[nH]c(=O)c(C(=O)O)c1O
• InChI: InChI=1S/C26H27N3O4/c1-4-20-23(28-25(31)22(24(20)30)26(32)33)17-10-11-21-18(12-17)13-19(29(21)3)14-27-15(2)16-8-6-5-7-9-16/h5-13,15,27H,4,14H2,1-3H3,(H,32,33)(H2,28,30,31)/t15-/m1/s1
• InChIKey: NSGSOPAJYVVRGQ-OAHLLOKOSA-N
• XLogP: 4.35
• TPSA: 107.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71291840) is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]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-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CN[C@H](C)c2ccccc2)n3C)[nH]c(=O)c(C(=O)O)c1O.

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

The InChIKey is NSGSOPAJYVVRGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-20-23(28-25(31)22(24(20)30)26(32)33)17-10-11-21-18(12-17)13-19(29(21)3)14-27-15(2)16-8-6-5-7-9-16/h5-13,15,27H,4,14H2,1-3H3,(H,32,33)(H2,28,30,31)/t15-/m1/s1.

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

5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(1R)-1-phenylethyl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71291840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).