About [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine
[4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine (PubChem CID 87665657) has the molecular formula C23H28ClIN4
and a molecular weight of 522.86 g/mol. Its IUPAC name is [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine.
Molecular Properties
| Compound Name | [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine |
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| PubChem CID | 87665657 |
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| Molecular Formula | C23H28ClIN4 |
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| Molecular Weight | 522.86 g/mol |
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| Exact Mass | 522.10 |
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| IUPAC Name | [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine |
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| SMILES | C=C1c2c(nc(C)c(CN)c2-c2ccc(C)cc2Cl)CN1C/C(CCCI)=N/C |
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| InChI | InChI=1S/C23H28ClIN4/c1-14-7-8-18(20(24)10-14)23-19(11-26)15(2)28-21-13-29(16(3)22(21)23)12-17(27-4)6-5-9-25/h7-8,10H,3,5-6,9,11-13,26H2,1-2,4H3/b27-17+ |
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| InChIKey | GQAAGKFEBWSBEL-WPWMEQJKSA-N |
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| XLogP | 5.55 |
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| TPSA | 54.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.86 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Analyze [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine?
The IUPAC name of [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine (CID 87665657) is [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine.
What is the SMILES notation for [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine?
The canonical SMILES for [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine is C=C1c2c(nc(C)c(CN)c2-c2ccc(C)cc2Cl)CN1C/C(CCCI)=N/C.
What is the InChIKey of [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine?
The InChIKey is GQAAGKFEBWSBEL-WPWMEQJKSA-N. The full InChI is InChI=1S/C23H28ClIN4/c1-14-7-8-18(20(24)10-14)23-19(11-26)15(2)28-21-13-29(16(3)22(21)23)12-17(27-4)6-5-9-25/h7-8,10H,3,5-6,9,11-13,26H2,1-2,4H3/b27-17+.
What are the key properties of [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine?
[4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine has a molecular weight of 522.86 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-methylphenyl)-6-(5-iodo-2-methyliminopentyl)-2-methyl-5-methylidene-7H-pyrrolo[3,4-b]pyridin-3-yl]methanamine is sourced from PubChem (CID 87665657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).