About methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate
methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate (PubChem CID 23157671) has the molecular formula C38H33N3O6S
and a molecular weight of 659.76 g/mol. Its IUPAC name is methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate |
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| PubChem CID | 23157671 |
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| Molecular Formula | C38H33N3O6S |
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| Molecular Weight | 659.76 g/mol |
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| Exact Mass | 659.21 |
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| IUPAC Name | methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate |
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| SMILES | COC(=O)CCc1ccc(N(Cc2ccc(Cn3c(-c4ccccc4)cc4ccccc43)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C38H33N3O6S/c1-47-38(42)24-21-28-19-22-33(23-20-28)40(48(45,46)37-14-8-7-13-35(37)41(43)44)27-30-17-15-29(16-18-30)26-39-34-12-6-5-11-32(34)25-36(39)31-9-3-2-4-10-31/h2-20,22-23,25H,21,24,26-27H2,1H3 |
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| InChIKey | WEBGJVNWPARFHU-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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| TPSA | 111.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 659.76 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate (CID 23157671) is methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(N(Cc2ccc(Cn3c(-c4ccccc4)cc4ccccc43)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The InChIKey is WEBGJVNWPARFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O6S/c1-47-38(42)24-21-28-19-22-33(23-20-28)40(48(45,46)37-14-8-7-13-35(37)41(43)44)27-30-17-15-29(16-18-30)26-39-34-12-6-5-11-32(34)25-36(39)31-9-3-2-4-10-31/h2-20,22-23,25H,21,24,26-27H2,1H3.
What are the key properties of methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate has a molecular weight of 659.76 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 23157671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).