About ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate
ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 67994786) has the molecular formula C33H32FN5O4
and a molecular weight of 581.65 g/mol. Its IUPAC name is ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate |
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| PubChem CID | 67994786 |
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| Molecular Formula | C33H32FN5O4 |
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| Molecular Weight | 581.65 g/mol |
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| Exact Mass | 581.24 |
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| IUPAC Name | ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate |
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| SMILES | CCOC(=O)c1ncc(-c2cccc(NC(=O)c3ccc(N(C)C)cc3)c2F)c2c1[nH]c1cc(N3CCOCC3)ccc12 |
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| InChI | InChI=1S/C33H32FN5O4/c1-4-43-33(41)31-30-28(24-13-12-22(18-27(24)36-30)39-14-16-42-17-15-39)25(19-35-31)23-6-5-7-26(29(23)34)37-32(40)20-8-10-21(11-9-20)38(2)3/h5-13,18-19,36H,4,14-17H2,1-3H3,(H,37,40) |
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| InChIKey | XOKUQDZLXWSLDE-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 99.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.65 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate (CID 67994786) is ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate is CCOC(=O)c1ncc(-c2cccc(NC(=O)c3ccc(N(C)C)cc3)c2F)c2c1[nH]c1cc(N3CCOCC3)ccc12.
What is the InChIKey of ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is XOKUQDZLXWSLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-4-43-33(41)31-30-28(24-13-12-22(18-27(24)36-30)39-14-16-42-17-15-39)25(19-35-31)23-6-5-7-26(29(23)34)37-32(40)20-8-10-21(11-9-20)38(2)3/h5-13,18-19,36H,4,14-17H2,1-3H3,(H,37,40).
What are the key properties of ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate?
ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 581.65 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 67994786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).