2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid

C33H33ClN2O4S — CID 18947548

About 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid

2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid (PubChem CID 18947548) has the molecular formula C33H33ClN2O4S and a molecular weight of 589.16 g/mol. Its IUPAC name is 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid
• PubChem CID: 18947548
• Molecular Formula: C33H33ClN2O4S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid
• SMILES: CC(C)(C)Sc1c(CCOCC(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
• InChI: InChI=1S/C33H33ClN2O4S/c1-33(2,3)41-32-27-18-26(40-20-25-13-10-23-6-4-5-7-28(23)35-25)14-15-29(27)36(19-22-8-11-24(34)12-9-22)30(32)16-17-39-21-31(37)38/h4-15,18H,16-17,19-21H2,1-3H3,(H,37,38)
• InChIKey: VTOHKVXIJZLYLE-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid (CID 18947548) is 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid is CC(C)(C)Sc1c(CCOCC(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.

What is the InChIKey of 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid?

The InChIKey is VTOHKVXIJZLYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O4S/c1-33(2,3)41-32-27-18-26(40-20-25-13-10-23-6-4-5-7-28(23)35-25)14-15-29(27)36(19-22-8-11-24(34)12-9-22)30(32)16-17-39-21-31(37)38/h4-15,18H,16-17,19-21H2,1-3H3,(H,37,38).

What are the key properties of 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid?

2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid has a molecular weight of 589.16 g/mol, XLogP of 8.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 18947548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).