About 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid
4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 162645226) has the molecular formula C29H27N3O3
and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid.
Molecular Properties
| Compound Name | 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid |
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| PubChem CID | 162645226 |
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| Molecular Formula | C29H27N3O3 |
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| Molecular Weight | 465.55 g/mol |
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| Exact Mass | 465.21 |
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| IUPAC Name | 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid |
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| SMILES | Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)ccc1C(=O)O |
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| InChI | InChI=1S/C29H27N3O3/c1-15-8-19(6-7-23(15)29(34)35)25-13-31-27-24(25)11-21(12-30-27)20-9-16(2)26-22(10-20)14-32(28(26)33)17(3)18-4-5-18/h6-13,17-18H,4-5,14H2,1-3H3,(H,30,31)(H,34,35)/t17-/m0/s1 |
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| InChIKey | FDLAPKOLJPJKBA-KRWDZBQOSA-N |
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| XLogP | 5.97 |
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| TPSA | 86.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 465.55 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid (CID 162645226) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid is Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)ccc1C(=O)O.
What is the InChIKey of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The InChIKey is FDLAPKOLJPJKBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-15-8-19(6-7-23(15)29(34)35)25-13-31-27-24(25)11-21(12-30-27)20-9-16(2)26-22(10-20)14-32(28(26)33)17(3)18-4-5-18/h6-13,17-18H,4-5,14H2,1-3H3,(H,30,31)(H,34,35)/t17-/m0/s1.
What are the key properties of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 465.55 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 162645226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).