About [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate (PubChem CID 71177530) has the molecular formula C30H33N5O3
and a molecular weight of 511.63 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate |
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| PubChem CID | 71177530 |
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| Molecular Formula | C30H33N5O3 |
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| Molecular Weight | 511.63 g/mol |
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| Exact Mass | 511.26 |
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| IUPAC Name | [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate |
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| SMILES | Cc1ccnc(Oc2ccc3c(N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4C)n(CC4CC4)c3c2)n1 |
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| InChI | InChI=1S/C30H33N5O3/c1-17-14-22(34-30(36)37-19(3)21-6-7-21)8-10-24(17)28-27(31)25-11-9-23(38-29-32-13-12-18(2)33-29)15-26(25)35(28)16-20-4-5-20/h8-15,19-21H,4-7,16,31H2,1-3H3,(H,34,36)/t19-/m1/s1 |
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| InChIKey | NUMCSNJPJYTIJQ-LJQANCHMSA-N |
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| XLogP | 6.85 |
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| TPSA | 104.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.63 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate (CID 71177530) is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate is Cc1ccnc(Oc2ccc3c(N)c(-c4ccc(NC(=O)O[C@H](C)C5CC5)cc4C)n(CC4CC4)c3c2)n1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate?
The InChIKey is NUMCSNJPJYTIJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-17-14-22(34-30(36)37-19(3)21-6-7-21)8-10-24(17)28-27(31)25-11-9-23(38-29-32-13-12-18(2)33-29)15-26(25)35(28)16-20-4-5-20/h8-15,19-21H,4-7,16,31H2,1-3H3,(H,34,36)/t19-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate has a molecular weight of 511.63 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate is sourced from PubChem (CID 71177530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).