About N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide
N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide (PubChem CID 67113003) has the molecular formula C34H35N5O2
and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide |
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| PubChem CID | 67113003 |
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| Molecular Formula | C34H35N5O2 |
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| Molecular Weight | 545.69 g/mol |
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| Exact Mass | 545.28 |
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| IUPAC Name | N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide |
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| SMILES | Cn1ccc(C(=O)Nc2ccc(-n3cc(C4CC4)c4cc(Nc5ccc(N6CCC(O)CC6)cc5)ccc43)cc2)c1 |
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| InChI | InChI=1S/C34H35N5O2/c1-37-17-14-24(21-37)34(41)36-26-6-11-29(12-7-26)39-22-32(23-2-3-23)31-20-27(8-13-33(31)39)35-25-4-9-28(10-5-25)38-18-15-30(40)16-19-38/h4-14,17,20-23,30,35,40H,2-3,15-16,18-19H2,1H3,(H,36,41) |
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| InChIKey | MXKPWDICUQNEMH-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 74.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.69 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide (CID 67113003) is N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(-n3cc(C4CC4)c4cc(Nc5ccc(N6CCC(O)CC6)cc5)ccc43)cc2)c1.
What is the InChIKey of N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide?
The InChIKey is MXKPWDICUQNEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2/c1-37-17-14-24(21-37)34(41)36-26-6-11-29(12-7-26)39-22-32(23-2-3-23)31-20-27(8-13-33(31)39)35-25-4-9-28(10-5-25)38-18-15-30(40)16-19-38/h4-14,17,20-23,30,35,40H,2-3,15-16,18-19H2,1H3,(H,36,41).
What are the key properties of N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide?
N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 6.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyclopropyl-5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]phenyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 67113003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).