methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

C35H37IN2O3S — CID 10417237

About methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 10417237) has the molecular formula C35H37IN2O3S and a molecular weight of 690.66 g/mol. Its IUPAC name is methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 10417237
• Molecular Formula: C35H37IN2O3S
• Molecular Weight: 690.66 g/mol
• Exact Mass: 690.16
• IUPAC Name: methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc([125I])cc1
• InChI: InChI=1S/C35H37IN2O3S/c1-34(2,3)42-32-28-19-27(41-22-26-16-13-24-9-7-8-10-29(24)37-26)17-18-30(28)38(21-23-11-14-25(36)15-12-23)31(32)20-35(4,5)33(39)40-6/h7-19H,20-22H2,1-6H3/i36-2
• InChIKey: LBOUWRWLZVUMOP-JFXUOAGPSA-N
• XLogP: 9.05
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.66
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 10417237) is methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc([125I])cc1.

What is the InChIKey of methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The InChIKey is LBOUWRWLZVUMOP-JFXUOAGPSA-N. The full InChI is InChI=1S/C35H37IN2O3S/c1-34(2,3)42-32-28-19-27(41-22-26-16-13-24-9-7-8-10-29(24)37-26)17-18-30(28)38(21-23-11-14-25(36)15-12-23)31(32)20-35(4,5)33(39)40-6/h7-19H,20-22H2,1-6H3/i36-2.

What are the key properties of methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 690.66 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 10417237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).