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 |
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| PubChem CID | 18947548 |
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| Molecular Formula | C33H33ClN2O4S |
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| Molecular Weight | 589.16 g/mol |
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| Exact Mass | 588.18 |
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| IUPAC Name | 2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid |
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| SMILES | CC(C)(C)Sc1c(CCOCC(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 |
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| 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) |
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| InChIKey | VTOHKVXIJZLYLE-UHFFFAOYSA-N |
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| XLogP | 8.00 |
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| TPSA | 73.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).