About trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium
trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium (PubChem CID 153077447) has the molecular formula C27H34N3O4+
and a molecular weight of 464.59 g/mol. Its IUPAC name is trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium.
Molecular Properties
| Compound Name | trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium |
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| PubChem CID | 153077447 |
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| Molecular Formula | C27H34N3O4+ |
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| Molecular Weight | 464.59 g/mol |
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| Exact Mass | 464.25 |
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| IUPAC Name | trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium |
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| SMILES | C[C@H](c1ccc(CC(=O)OCCCC2(n3ccc4cc([N+](=O)[O-])ccc43)CC2)cc1)[N+](C)(C)C |
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| InChI | InChI=1S/C27H34N3O4/c1-20(30(2,3)4)22-8-6-21(7-9-22)18-26(31)34-17-5-13-27(14-15-27)28-16-12-23-19-24(29(32)33)10-11-25(23)28/h6-12,16,19-20H,5,13-15,17-18H2,1-4H3/q+1/t20-/m1/s1 |
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| InChIKey | VMPCDLKTRMBJFF-HXUWFJFHSA-N |
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| XLogP | 5.37 |
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| TPSA | 74.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 464.59 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium?
The IUPAC name of trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium (CID 153077447) is trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium.
What is the SMILES notation for trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium?
The canonical SMILES for trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium is C[C@H](c1ccc(CC(=O)OCCCC2(n3ccc4cc([N+](=O)[O-])ccc43)CC2)cc1)[N+](C)(C)C.
What is the InChIKey of trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium?
The InChIKey is VMPCDLKTRMBJFF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N3O4/c1-20(30(2,3)4)22-8-6-21(7-9-22)18-26(31)34-17-5-13-27(14-15-27)28-16-12-23-19-24(29(32)33)10-11-25(23)28/h6-12,16,19-20H,5,13-15,17-18H2,1-4H3/q+1/t20-/m1/s1.
What are the key properties of trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium?
trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium has a molecular weight of 464.59 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium is sourced from PubChem (CID 153077447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).