About 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (PubChem CID 123567090) has the molecular formula C28H32N4O5S
and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine |
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| PubChem CID | 123567090 |
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| Molecular Formula | C28H32N4O5S |
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| Molecular Weight | 536.65 g/mol |
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| Exact Mass | 536.21 |
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| IUPAC Name | 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine |
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| SMILES | CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)O)C2)CC1.Nc1nccs1 |
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| InChI | InChI=1S/C25H28N2O5.C3H4N2S/c1-25(2,3)32-24(30)27-13-11-17(12-14-27)31-21-10-5-4-8-18(21)20-15-16-7-6-9-19(23(28)29)22(16)26-20;4-3-5-1-2-6-3/h4-10,17H,11-15H2,1-3H3,(H,28,29);1-2H,(H2,4,5) |
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| InChIKey | DHNNCKATOPLGOF-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 127.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.65 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The IUPAC name of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (CID 123567090) is 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.
What is the SMILES notation for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The canonical SMILES for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)O)C2)CC1.Nc1nccs1.
What is the InChIKey of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The InChIKey is DHNNCKATOPLGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5.C3H4N2S/c1-25(2,3)32-24(30)27-13-11-17(12-14-27)31-21-10-5-4-8-18(21)20-15-16-7-6-9-19(23(28)29)22(16)26-20;4-3-5-1-2-6-3/h4-10,17H,11-15H2,1-3H3,(H,28,29);1-2H,(H2,4,5).
What are the key properties of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine has a molecular weight of 536.65 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is sourced from PubChem (CID 123567090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).