About [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 135355683) has the molecular formula C28H29N7O3
and a molecular weight of 511.59 g/mol. Its IUPAC name is [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.
Molecular Properties
| Compound Name | [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid |
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| PubChem CID | 135355683 |
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| Molecular Formula | C28H29N7O3 |
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| Molecular Weight | 511.59 g/mol |
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| Exact Mass | 511.23 |
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| IUPAC Name | [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid |
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| SMILES | Cn1cc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](NC(=O)O)C5)ccc4n3C)cc3ccccc32)cn1 |
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| InChI | InChI=1S/C28H29N7O3/c1-32-15-18(14-29-32)16-35-23-8-4-3-6-19(23)13-25(35)26-31-22-12-20(9-10-24(22)33(26)2)27(36)34-11-5-7-21(17-34)30-28(37)38/h3-4,6,8-10,12-15,21,30H,5,7,11,16-17H2,1-2H3,(H,37,38)/t21-/m1/s1 |
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| InChIKey | DOQGEQGZOSMRGE-OAQYLSRUSA-N |
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| XLogP | 3.85 |
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| TPSA | 110.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.59 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 135355683) is [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is Cn1cc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](NC(=O)O)C5)ccc4n3C)cc3ccccc32)cn1.
What is the InChIKey of [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The InChIKey is DOQGEQGZOSMRGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-32-15-18(14-29-32)16-35-23-8-4-3-6-19(23)13-25(35)26-31-22-12-20(9-10-24(22)33(26)2)27(36)34-11-5-7-21(17-34)30-28(37)38/h3-4,6,8-10,12-15,21,30H,5,7,11,16-17H2,1-2H3,(H,37,38)/t21-/m1/s1.
What are the key properties of [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 511.59 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135355683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).