About 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid
4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid (PubChem CID 166158326) has the molecular formula C27H30F2N2O4
and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid |
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| PubChem CID | 166158326 |
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| Molecular Formula | C27H30F2N2O4 |
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| Molecular Weight | 484.54 g/mol |
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| Exact Mass | 484.22 |
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| IUPAC Name | 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid |
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| SMILES | COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC(OC(F)F)C2)C[C@H]1c1ccc(C(=O)O)cc1 |
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| InChI | InChI=1S/C27H30F2N2O4/c1-16-11-23(34-2)21(20-7-9-30-24(16)20)15-31-10-8-27(12-19(13-27)35-26(28)29)14-22(31)17-3-5-18(6-4-17)25(32)33/h3-7,9,11,19,22,26,30H,8,10,12-15H2,1-2H3,(H,32,33)/t19?,22-,27?/m0/s1 |
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| InChIKey | MGLWUYJFTOJRDA-UPNKGIKISA-N |
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| XLogP | 5.91 |
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| TPSA | 74.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.54 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid?
The IUPAC name of 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid (CID 166158326) is 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid.
What is the SMILES notation for 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid?
The canonical SMILES for 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC(OC(F)F)C2)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid?
The InChIKey is MGLWUYJFTOJRDA-UPNKGIKISA-N. The full InChI is InChI=1S/C27H30F2N2O4/c1-16-11-23(34-2)21(20-7-9-30-24(16)20)15-31-10-8-27(12-19(13-27)35-26(28)29)14-22(31)17-3-5-18(6-4-17)25(32)33/h3-7,9,11,19,22,26,30H,8,10,12-15H2,1-2H3,(H,32,33)/t19?,22-,27?/m0/s1.
What are the key properties of 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid?
4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid has a molecular weight of 484.54 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-2-(difluoromethoxy)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid is sourced from PubChem (CID 166158326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).