About N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 135915026) has the molecular formula C27H23N5O2
and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide |
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| PubChem CID | 135915026 |
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| Molecular Formula | C27H23N5O2 |
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| Molecular Weight | 449.51 g/mol |
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| Exact Mass | 449.19 |
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| IUPAC Name | N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide |
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| SMILES | CN(C)c1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(O)cc3)n2)cc1 |
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| InChI | InChI=1S/C27H23N5O2/c1-32(2)19-11-7-17(8-12-19)16-28-31-27(34)24-15-22-21-5-3-4-6-23(21)29-26(22)25(30-24)18-9-13-20(33)14-10-18/h3-16,29,33H,1-2H3,(H,31,34)/b28-16+ |
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| InChIKey | KNBWOMPSFCMASM-LQKURTRISA-N |
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| XLogP | 4.92 |
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| TPSA | 93.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 449.51 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 135915026) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide is CN(C)c1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(O)cc3)n2)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is KNBWOMPSFCMASM-LQKURTRISA-N. The full InChI is InChI=1S/C27H23N5O2/c1-32(2)19-11-7-17(8-12-19)16-28-31-27(34)24-15-22-21-5-3-4-6-23(21)29-26(22)25(30-24)18-9-13-20(33)14-10-18/h3-16,29,33H,1-2H3,(H,31,34)/b28-16+.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 135915026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).