About 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide
4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide (PubChem CID 174347890) has the molecular formula C26H31N5O
and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide |
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| PubChem CID | 174347890 |
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| Molecular Formula | C26H31N5O |
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| Molecular Weight | 429.57 g/mol |
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| Exact Mass | 429.25 |
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| IUPAC Name | 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide |
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| SMILES | [H]/N=C(\N=N\[H])c1ccc([C@@H]2CC(C3CC3)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1 |
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| InChI | InChI=1S/C26H31N5O/c1-16-13-24(32-2)22(21-9-11-29-25(16)21)15-31-12-10-20(17-3-4-17)14-23(31)18-5-7-19(8-6-18)26(27)30-28/h5-9,11,13,17,20,23,27-29H,3-4,10,12,14-15H2,1-2H3/b27-26-,30-28+/t20?,23-/m0/s1 |
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| InChIKey | VCHIFVKAYPISTM-SYHWORBDSA-N |
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| XLogP | 6.20 |
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| TPSA | 88.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 429.57 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide?
The IUPAC name of 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide (CID 174347890) is 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide.
What is the SMILES notation for 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide?
The canonical SMILES for 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide is [H]/N=C(\N=N\[H])c1ccc([C@@H]2CC(C3CC3)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.
What is the InChIKey of 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide?
The InChIKey is VCHIFVKAYPISTM-SYHWORBDSA-N. The full InChI is InChI=1S/C26H31N5O/c1-16-13-24(32-2)22(21-9-11-29-25(16)21)15-31-12-10-20(17-3-4-17)14-23(31)18-5-7-19(8-6-18)26(27)30-28/h5-9,11,13,17,20,23,27-29H,3-4,10,12,14-15H2,1-2H3/b27-26-,30-28+/t20?,23-/m0/s1.
What are the key properties of 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide?
4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide has a molecular weight of 429.57 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-iminobenzenecarboximidamide is sourced from PubChem (CID 174347890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).