3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C36H37IN2O4 — CID 87696738

About 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 87696738) has the molecular formula C36H37IN2O4 and a molecular weight of 688.61 g/mol. Its IUPAC name is 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 87696738
• Molecular Formula: C36H37IN2O4
• Molecular Weight: 688.61 g/mol
• Exact Mass: 688.18
• IUPAC Name: 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C=O)CCc1c(CC(C)(C)C(=O)O)n(Cc2ccc(I)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
• InChI: InChI=1S/C36H37IN2O4/c1-35(2,23-40)18-17-29-30-19-28(43-22-27-14-11-25-7-5-6-8-31(25)38-27)15-16-32(30)39(21-24-9-12-26(37)13-10-24)33(29)20-36(3,4)34(41)42/h5-16,19,23H,17-18,20-22H2,1-4H3,(H,41,42)
• InChIKey: JQNTUWPGHOXEEA-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.61
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 87696738) is 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C=O)CCc1c(CC(C)(C)C(=O)O)n(Cc2ccc(I)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.

What is the InChIKey of 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is JQNTUWPGHOXEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37IN2O4/c1-35(2,23-40)18-17-29-30-19-28(43-22-27-14-11-25-7-5-6-8-31(25)38-27)15-16-32(30)39(21-24-9-12-26(37)13-10-24)33(29)20-36(3,4)34(41)42/h5-16,19,23H,17-18,20-22H2,1-4H3,(H,41,42).

What are the key properties of 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 688.61 g/mol, XLogP of 8.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 87696738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).