About 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride (PubChem CID 21250218) has the molecular formula C29H28ClN5O2
and a molecular weight of 514.03 g/mol. Its IUPAC name is 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride.
Molecular Properties
| Compound Name | 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride |
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| PubChem CID | 21250218 |
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| Molecular Formula | C29H28ClN5O2 |
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| Molecular Weight | 514.03 g/mol |
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| Exact Mass | 513.19 |
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| IUPAC Name | 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride |
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| SMILES | Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCc6ccccc65)CC4)ccc3n(C)c2=O)cc1 |
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| InChI | InChI=1S/C29H27N5O2.ClH/c1-33-25-11-10-21(29(13-14-29)28(36)34-15-12-19-4-2-3-5-24(19)34)17-22(25)32-23(27(33)35)16-18-6-8-20(9-7-18)26(30)31;/h2-11,17H,12-16H2,1H3,(H3,30,31);1H |
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| InChIKey | YREOVRPYNWWQHZ-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 105.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 514.03 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride (CID 21250218) is 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCc6ccccc65)CC4)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is YREOVRPYNWWQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2.ClH/c1-33-25-11-10-21(29(13-14-29)28(36)34-15-12-19-4-2-3-5-24(19)34)17-22(25)32-23(27(33)35)16-18-6-8-20(9-7-18)26(30)31;/h2-11,17H,12-16H2,1H3,(H3,30,31);1H.
What are the key properties of 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 514.03 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 21250218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).