About 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 162673544) has the molecular formula C31H29N3O3
and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid |
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| PubChem CID | 162673544 |
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| Molecular Formula | C31H29N3O3 |
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| Molecular Weight | 491.59 g/mol |
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| Exact Mass | 491.22 |
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| IUPAC Name | 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid |
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| SMILES | Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C5CC5)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2 |
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| InChI | InChI=1S/C31H29N3O3/c1-16-9-21(10-23-15-34(30(35)28(16)23)17(2)18-3-4-18)22-12-26-27(14-33-29(26)32-13-22)20-7-8-24(31(36)37)25(11-20)19-5-6-19/h7-14,17-19H,3-6,15H2,1-2H3,(H,32,33)(H,36,37)/t17-/m0/s1 |
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| InChIKey | IUOJJRVJEJQVFA-KRWDZBQOSA-N |
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| XLogP | 6.54 |
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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 | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.59 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 162673544) is 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C5CC5)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is IUOJJRVJEJQVFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-16-9-21(10-23-15-34(30(35)28(16)23)17(2)18-3-4-18)22-12-26-27(14-33-29(26)32-13-22)20-7-8-24(31(36)37)25(11-20)19-5-6-19/h7-14,17-19H,3-6,15H2,1-2H3,(H,32,33)(H,36,37)/t17-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 162673544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).