About N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (PubChem CID 58790698) has the molecular formula C31H26N4O4S2
and a molecular weight of 582.71 g/mol. Its IUPAC name is N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.
Molecular Properties
| Compound Name | N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide |
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| PubChem CID | 58790698 |
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| Molecular Formula | C31H26N4O4S2 |
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| Molecular Weight | 582.71 g/mol |
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| Exact Mass | 582.14 |
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| IUPAC Name | N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide |
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| SMILES | CON(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C31H26N4O4S2/c1-34(39-3)31(36)22-13-11-20(12-14-22)25-19-32-30-29(28(25)21-8-5-4-6-9-21)24-18-23(15-16-26(24)33-30)35(2)41(37,38)27-10-7-17-40-27/h4-19H,1-3H3,(H,32,33) |
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| InChIKey | WCDHTOOANAHRDR-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 95.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.71 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The IUPAC name of N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (CID 58790698) is N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.
What is the SMILES notation for N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The canonical SMILES for N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is CON(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The InChIKey is WCDHTOOANAHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S2/c1-34(39-3)31(36)22-13-11-20(12-14-22)25-19-32-30-29(28(25)21-8-5-4-6-9-21)24-18-23(15-16-26(24)33-30)35(2)41(37,38)27-10-7-17-40-27/h4-19H,1-3H3,(H,32,33).
What are the key properties of N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide has a molecular weight of 582.71 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is sourced from PubChem (CID 58790698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).