About [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate (PubChem CID 59426193) has the molecular formula C32H33N5O3
and a molecular weight of 535.65 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate |
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| PubChem CID | 59426193 |
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| Molecular Formula | C32H33N5O3 |
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| Molecular Weight | 535.65 g/mol |
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| Exact Mass | 535.26 |
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| IUPAC Name | [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate |
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| SMILES | CCc1cnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4C)n(C4CCC4)c3c2)nc1 |
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| InChI | InChI=1S/C32H33N5O3/c1-4-21-17-34-31(35-18-21)40-25-11-13-27-28(16-33)30(37(29(27)15-25)24-6-5-7-24)26-12-10-23(14-19(26)2)36-32(38)39-20(3)22-8-9-22/h10-15,17-18,20,22,24H,4-9H2,1-3H3,(H,36,38)/t20-/m1/s1 |
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| InChIKey | ULWJXBCPWRLCFG-HXUWFJFHSA-N |
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| XLogP | 7.71 |
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| TPSA | 102.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.65 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate (CID 59426193) is [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate is CCc1cnc(Oc2ccc3c(C#N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4C)n(C4CCC4)c3c2)nc1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate?
The InChIKey is ULWJXBCPWRLCFG-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-4-21-17-34-31(35-18-21)40-25-11-13-27-28(16-33)30(37(29(27)15-25)24-6-5-7-24)26-12-10-23(14-19(26)2)36-32(38)39-20(3)22-8-9-22/h10-15,17-18,20,22,24H,4-9H2,1-3H3,(H,36,38)/t20-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate is sourced from PubChem (CID 59426193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).