About 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71578058) has the molecular formula C36H35N3O3
and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid |
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| PubChem CID | 71578058 |
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| Molecular Formula | C36H35N3O3 |
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| Molecular Weight | 557.69 g/mol |
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| Exact Mass | 557.27 |
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| IUPAC Name | 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid |
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| SMILES | Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C3CC3)cc12 |
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| InChI | InChI=1S/C36H35N3O3/c1-22(2)27-7-6-8-28(19-27)34(26-15-16-26)37-35(40)29-17-18-33-32(20-29)23(3)38-39(33)21-24-11-13-25(14-12-24)30-9-4-5-10-31(30)36(41)42/h4-14,17-20,22,26,34H,15-16,21H2,1-3H3,(H,37,40)(H,41,42)/t34-/m0/s1 |
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| InChIKey | PXELYBKILINUOZ-UMSFTDKQSA-N |
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| XLogP | 7.76 |
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| TPSA | 84.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.69 |
| LogP ≤ 5 | 7.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71578058) is 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C3CC3)cc12.
What is the InChIKey of 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PXELYBKILINUOZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H35N3O3/c1-22(2)27-7-6-8-28(19-27)34(26-15-16-26)37-35(40)29-17-18-33-32(20-29)23(3)38-39(33)21-24-11-13-25(14-12-24)30-9-4-5-10-31(30)36(41)42/h4-14,17-20,22,26,34H,15-16,21H2,1-3H3,(H,37,40)(H,41,42)/t34-/m0/s1.
What are the key properties of 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 557.69 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71578058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).