About 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid
2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 177376162) has the molecular formula C35H31BrN2O3
and a molecular weight of 607.55 g/mol. Its IUPAC name is 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid |
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| PubChem CID | 177376162 |
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| Molecular Formula | C35H31BrN2O3 |
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| Molecular Weight | 607.55 g/mol |
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| Exact Mass | 606.15 |
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| IUPAC Name | 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid |
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| SMILES | C/C(=C(\c1ccccc1)c1ccc(NCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1cccc(Br)c1 |
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| InChI | InChI=1S/C35H31BrN2O3/c1-24(27-12-9-13-28(36)22-27)33(25-10-3-2-4-11-25)26-16-18-29(19-17-26)37-20-7-8-21-38-23-31(34(39)35(40)41)30-14-5-6-15-32(30)38/h2-6,9-19,22-23,37H,7-8,20-21H2,1H3,(H,40,41)/b33-24- |
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| InChIKey | KGFSKLFCKBZDIY-GIBOGKFOSA-N |
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| XLogP | 8.54 |
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| TPSA | 71.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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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 | 607.55 |
| LogP ≤ 5 | 8.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid (CID 177376162) is 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid is C/C(=C(\c1ccccc1)c1ccc(NCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1cccc(Br)c1.
What is the InChIKey of 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is KGFSKLFCKBZDIY-GIBOGKFOSA-N. The full InChI is InChI=1S/C35H31BrN2O3/c1-24(27-12-9-13-28(36)22-27)33(25-10-3-2-4-11-25)26-16-18-29(19-17-26)37-20-7-8-21-38-23-31(34(39)35(40)41)30-14-5-6-15-32(30)38/h2-6,9-19,22-23,37H,7-8,20-21H2,1H3,(H,40,41)/b33-24-.
What are the key properties of 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid?
2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 607.55 g/mol, XLogP of 8.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 177376162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).