About (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
(E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 130247655) has the molecular formula C28H22ClN3O2
and a molecular weight of 467.96 g/mol. Its IUPAC name is (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide |
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| PubChem CID | 130247655 |
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| Molecular Formula | C28H22ClN3O2 |
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| Molecular Weight | 467.96 g/mol |
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| Exact Mass | 467.14 |
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| IUPAC Name | (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide |
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| SMILES | COc1ccc(/C=C/C(=O)NCc2cc3c4ccccc4n(-c4ccc(Cl)cc4)c3cn2)cc1 |
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| InChI | InChI=1S/C28H22ClN3O2/c1-34-23-13-6-19(7-14-23)8-15-28(33)31-17-21-16-25-24-4-2-3-5-26(24)32(27(25)18-30-21)22-11-9-20(29)10-12-22/h2-16,18H,17H2,1H3,(H,31,33)/b15-8+ |
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| InChIKey | ONGKRQZEEPSJMV-OVCLIPMQSA-N |
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| XLogP | 6.17 |
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| TPSA | 56.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.96 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 130247655) is (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2cc3c4ccccc4n(-c4ccc(Cl)cc4)c3cn2)cc1.
What is the InChIKey of (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is ONGKRQZEEPSJMV-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H22ClN3O2/c1-34-23-13-6-19(7-14-23)8-15-28(33)31-17-21-16-25-24-4-2-3-5-26(24)32(27(25)18-30-21)22-11-9-20(29)10-12-22/h2-16,18H,17H2,1H3,(H,31,33)/b15-8+.
What are the key properties of (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 467.96 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[9-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 130247655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).