About (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide
(2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide (PubChem CID 89203625) has the molecular formula C31H31N5O4
and a molecular weight of 537.62 g/mol. Its IUPAC name is (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide.
Molecular Properties
| Compound Name | (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide |
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| PubChem CID | 89203625 |
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| Molecular Formula | C31H31N5O4 |
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| Molecular Weight | 537.62 g/mol |
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| Exact Mass | 537.24 |
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| IUPAC Name | (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide |
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| SMILES | CCOc1ccc2c(c1)C(=O)N(C[C@@](N)(C(=O)NC=O)c1ccc(-c3ccc4nn(CC5CC5)cc4c3)cc1)C2 |
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| InChI | InChI=1S/C31H31N5O4/c1-2-40-26-11-7-23-16-35(29(38)27(23)14-26)18-31(32,30(39)33-19-37)25-9-5-21(6-10-25)22-8-12-28-24(13-22)17-36(34-28)15-20-3-4-20/h5-14,17,19-20H,2-4,15-16,18,32H2,1H3,(H,33,37,39)/t31-/m0/s1 |
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| InChIKey | UDEFGGKOCSRSKM-HKBQPEDESA-N |
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| XLogP | 3.59 |
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| TPSA | 119.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.62 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide?
The IUPAC name of (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide (CID 89203625) is (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide.
What is the SMILES notation for (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide?
The canonical SMILES for (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide is CCOc1ccc2c(c1)C(=O)N(C[C@@](N)(C(=O)NC=O)c1ccc(-c3ccc4nn(CC5CC5)cc4c3)cc1)C2.
What is the InChIKey of (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide?
The InChIKey is UDEFGGKOCSRSKM-HKBQPEDESA-N. The full InChI is InChI=1S/C31H31N5O4/c1-2-40-26-11-7-23-16-35(29(38)27(23)14-26)18-31(32,30(39)33-19-37)25-9-5-21(6-10-25)22-8-12-28-24(13-22)17-36(34-28)15-20-3-4-20/h5-14,17,19-20H,2-4,15-16,18,32H2,1H3,(H,33,37,39)/t31-/m0/s1.
What are the key properties of (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide?
(2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide has a molecular weight of 537.62 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[4-[2-(cyclopropylmethyl)indazol-5-yl]phenyl]-3-(5-ethoxy-3-oxo-1H-isoindol-2-yl)-N-formylpropanamide is sourced from PubChem (CID 89203625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).