About 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (PubChem CID 146630708) has the molecular formula C27H28BrClN4O4
and a molecular weight of 587.90 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.
Molecular Properties
| Compound Name | 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide |
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| PubChem CID | 146630708 |
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| Molecular Formula | C27H28BrClN4O4 |
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| Molecular Weight | 587.90 g/mol |
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| Exact Mass | 586.10 |
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| IUPAC Name | 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide |
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| SMILES | C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCC(CC)Oc3cccc(Cl)c3)c3cc(Br)ccc32)C1 |
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| InChI | InChI=1S/C27H28BrClN4O4/c1-3-20(37-21-7-5-6-18(29)11-21)12-30-27(36)23-15-32(24-9-8-17(28)10-22(23)24)16-25(34)31-19-13-33(14-19)26(35)4-2/h4-11,15,19-20H,2-3,12-14,16H2,1H3,(H,30,36)(H,31,34) |
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| InChIKey | LKYIWHYHPPPZGG-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 92.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 587.90 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (CID 146630708) is 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCC(CC)Oc3cccc(Cl)c3)c3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The InChIKey is LKYIWHYHPPPZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O4/c1-3-20(37-21-7-5-6-18(29)11-21)12-30-27(36)23-15-32(24-9-8-17(28)10-22(23)24)16-25(34)31-19-13-33(14-19)26(35)4-2/h4-11,15,19-20H,2-3,12-14,16H2,1H3,(H,30,36)(H,31,34).
What are the key properties of 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide has a molecular weight of 587.90 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-chlorophenoxy)butyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is sourced from PubChem (CID 146630708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).