About 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide
5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide (PubChem CID 90344130) has the molecular formula C32H36FN5O4
and a molecular weight of 573.67 g/mol. Its IUPAC name is 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide |
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| PubChem CID | 90344130 |
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| Molecular Formula | C32H36FN5O4 |
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| Molecular Weight | 573.67 g/mol |
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| Exact Mass | 573.28 |
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| IUPAC Name | 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide |
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| SMILES | CCN1CCC(c2ccc(C(=O)Nc3cc(Oc4cc5cc(C)n(C(N)=O)c5cc4OCCCF)ccn3)cc2)CC1 |
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| InChI | InChI=1S/C32H36FN5O4/c1-3-37-14-10-23(11-15-37)22-5-7-24(8-6-22)31(39)36-30-19-26(9-13-35-30)42-29-18-25-17-21(2)38(32(34)40)27(25)20-28(29)41-16-4-12-33/h5-9,13,17-20,23H,3-4,10-12,14-16H2,1-2H3,(H2,34,40)(H,35,36,39) |
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| InChIKey | VUOGASAGGCLXNX-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 111.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.67 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide?
The IUPAC name of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide (CID 90344130) is 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide.
What is the SMILES notation for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide?
The canonical SMILES for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide is CCN1CCC(c2ccc(C(=O)Nc3cc(Oc4cc5cc(C)n(C(N)=O)c5cc4OCCCF)ccn3)cc2)CC1.
What is the InChIKey of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide?
The InChIKey is VUOGASAGGCLXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-3-37-14-10-23(11-15-37)22-5-7-24(8-6-22)31(39)36-30-19-26(9-13-35-30)42-29-18-25-17-21(2)38(32(34)40)27(25)20-28(29)41-16-4-12-33/h5-9,13,17-20,23H,3-4,10-12,14-16H2,1-2H3,(H2,34,40)(H,35,36,39).
What are the key properties of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide?
5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]oxy]-6-(3-fluoropropoxy)-2-methylindole-1-carboxamide is sourced from PubChem (CID 90344130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).