About methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 67306837) has the molecular formula C30H30FN3O4
and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
Molecular Properties
| Compound Name | methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate |
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| PubChem CID | 67306837 |
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| Molecular Formula | C30H30FN3O4 |
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| Molecular Weight | 515.59 g/mol |
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| Exact Mass | 515.22 |
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| IUPAC Name | methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate |
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| SMILES | COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc5c(c4)CCC5)c(F)c3)cc2C1=O |
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| InChI | InChI=1S/C30H30FN3O4/c1-17(2)27(29(36)38-3)34-16-22-8-7-20(14-24(22)28(34)35)21-10-12-26(25(31)15-21)33-30(37)32-23-11-9-18-5-4-6-19(18)13-23/h7-15,17,27H,4-6,16H2,1-3H3,(H2,32,33,37) |
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| InChIKey | LKYDBKYLENZTOA-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 87.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 515.59 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 67306837) is methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc5c(c4)CCC5)c(F)c3)cc2C1=O.
What is the InChIKey of methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is LKYDBKYLENZTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-17(2)27(29(36)38-3)34-16-22-8-7-20(14-24(22)28(34)35)21-10-12-26(25(31)15-21)33-30(37)32-23-11-9-18-5-4-6-19(18)13-23/h7-15,17,27H,4-6,16H2,1-3H3,(H2,32,33,37).
What are the key properties of methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 515.59 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 67306837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).