About 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid
4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid (PubChem CID 88860807) has the molecular formula C31H25N5O5
and a molecular weight of 547.57 g/mol. Its IUPAC name is 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid |
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| PubChem CID | 88860807 |
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| Molecular Formula | C31H25N5O5 |
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| Molecular Weight | 547.57 g/mol |
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| Exact Mass | 547.19 |
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| IUPAC Name | 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid |
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| SMILES | [C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(C(=O)O)cc4)cccc23)CC1)c1ccccc1 |
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| InChI | InChI=1S/C31H25N5O5/c1-32-26(19-6-3-2-4-7-19)20-14-16-36(17-15-20)29(38)28(37)24-18-33-27-23(24)8-5-9-25(27)35-31(41)34-22-12-10-21(11-13-22)30(39)40/h2-13,18,33H,14-17H2,(H,39,40)(H2,34,35,41) |
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| InChIKey | PJANNWQGFXKBDJ-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 135.96 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 547.57 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid (CID 88860807) is 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid is [C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(C(=O)O)cc4)cccc23)CC1)c1ccccc1.
What is the InChIKey of 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?
The InChIKey is PJANNWQGFXKBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O5/c1-32-26(19-6-3-2-4-7-19)20-14-16-36(17-15-20)29(38)28(37)24-18-33-27-23(24)8-5-9-25(27)35-31(41)34-22-12-10-21(11-13-22)30(39)40/h2-13,18,33H,14-17H2,(H,39,40)(H2,34,35,41).
What are the key properties of 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?
4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid has a molecular weight of 547.57 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 88860807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).