About 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide (PubChem CID 23646527) has the molecular formula C31H30N5O2+
and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide.
Molecular Properties
| Compound Name | 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide |
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| PubChem CID | 23646527 |
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| Molecular Formula | C31H30N5O2+ |
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| Molecular Weight | 504.61 g/mol |
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| Exact Mass | 504.24 |
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| IUPAC Name | 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide |
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| SMILES | [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(-c4cc[n+](C)cc4)cc3)cc3c(OC)cccc32)c1 |
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| InChI | InChI=1S/C31H29N5O2/c1-35-15-13-24(14-16-35)23-11-9-21(10-12-23)19-34-31(37)28-18-26-27(7-4-8-29(26)38-2)36(28)20-22-5-3-6-25(17-22)30(32)33/h3-18H,19-20H2,1-2H3,(H3-,32,33,34,37)/p+1 |
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| InChIKey | QOGWVVKYAKRDMT-UHFFFAOYSA-O |
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| XLogP | 4.40 |
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| TPSA | 97.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.61 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide (CID 23646527) is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(-c4cc[n+](C)cc4)cc3)cc3c(OC)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is QOGWVVKYAKRDMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29N5O2/c1-35-15-13-24(14-16-35)23-11-9-21(10-12-23)19-34-31(37)28-18-26-27(7-4-8-29(26)38-2)36(28)20-22-5-3-6-25(17-22)30(32)33/h3-18H,19-20H2,1-2H3,(H3-,32,33,34,37)/p+1.
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 23646527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).