4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid

C30H38N2O6 — CID 166467598

About 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid

4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid (PubChem CID 166467598) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid
• PubChem CID: 166467598
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid
• SMILES: COc1ccc2c(c1)c(CCN(C)C)cn2C(=O)CC(C)(C)c1c(C)cc(C)cc1OC(=O)CCC(=O)O
• InChI: InChI=1S/C30H38N2O6/c1-19-14-20(2)29(25(15-19)38-28(36)11-10-27(34)35)30(3,4)17-26(33)32-18-21(12-13-31(5)6)23-16-22(37-7)8-9-24(23)32/h8-9,14-16,18H,10-13,17H2,1-7H3,(H,34,35)
• InChIKey: UQDXCCNGFJJTGT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 98.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid (CID 166467598) is 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid is COc1ccc2c(c1)c(CCN(C)C)cn2C(=O)CC(C)(C)c1c(C)cc(C)cc1OC(=O)CCC(=O)O.

What is the InChIKey of 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid?

The InChIKey is UQDXCCNGFJJTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-19-14-20(2)29(25(15-19)38-28(36)11-10-27(34)35)30(3,4)17-26(33)32-18-21(12-13-31(5)6)23-16-22(37-7)8-9-24(23)32/h8-9,14-16,18H,10-13,17H2,1-7H3,(H,34,35).

What are the key properties of 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid?

4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid has a molecular weight of 522.64 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 166467598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).