About 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305612) has the molecular formula C28H35N3O6S
and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid |
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| PubChem CID | 130305612 |
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| Molecular Formula | C28H35N3O6S |
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| Molecular Weight | 541.67 g/mol |
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| Exact Mass | 541.22 |
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| IUPAC Name | 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid |
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| SMILES | CCOc1ccc(S(=O)(=O)N2CC(C3CCC3)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)c(CCCO)c1 |
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| InChI | InChI=1S/C28H35N3O6S/c1-2-37-21-12-13-27(20(15-21)9-6-14-32)38(35,36)30-17-23(19-7-5-8-19)26(18-30)31-25-11-4-3-10-22(25)24(29-31)16-28(33)34/h3-4,10-13,15,19,23,26,32H,2,5-9,14,16-18H2,1H3,(H,33,34)/t23?,26-/m0/s1 |
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| InChIKey | MVAGENFINFQQAT-NASUQTAISA-N |
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| XLogP | 3.65 |
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| TPSA | 121.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.67 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305612) is 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2CC(C3CCC3)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)c(CCCO)c1.
What is the InChIKey of 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is MVAGENFINFQQAT-NASUQTAISA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-2-37-21-12-13-27(20(15-21)9-6-14-32)38(35,36)30-17-23(19-7-5-8-19)26(18-30)31-25-11-4-3-10-22(25)24(29-31)16-28(33)34/h3-4,10-13,15,19,23,26,32H,2,5-9,14,16-18H2,1H3,(H,33,34)/t23?,26-/m0/s1.
What are the key properties of 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 541.67 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).