3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate
C80H93F3N6O13 — CID 161475408
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate
SMILESCC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)O)c1c[nH]c2cccc(-c3ccc(F)o3)c12.COC(=O)C1CCCC2C1CCCN2C(=O)CC(C)c1c[nH]c2cccc(-c3ccc(F)o3)c12.COC(=O)C1CCCC2NCCCC21
InChIInChI=1S/C27H31FN2O4.C26H29FN2O4.C16H14FNO3.C11H19NO2/c1-16(20-15-29-21-9-3-7-19(26(20)21)23-11-12-24(28)34-23)14-25(31)30-13-5-8-17-18(27(32)33-2)6-4-10-22(17)30;1-15(13-24(30)29-12-4-7-16-17(26(31)32)5-3-9-21(16)29)19-14-28-20-8-2-6-18(25(19)20)22-10-11-23(27)33-22;1-9(7-15(19)20)11-8-18-12-4-2-3-10(16(11)12)13-5-6-14(17)21-13;1-14-11(13)9-4-2-6-10-8(9)5-3-7-12-10/h3,7,9,11-12,15-18,22,29H,4-6,8,10,13-14H2,1-2H3;2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);2-6,8-9,18H,7H2,1H3,(H,19,20);8-10,12H,2-7H2,1H3
InChIKeyWDQJJEOKDWBMBP-UHFFFAOYSA-N
MW1403.65 g/mol
LogP16.67
Rot. Bonds15
About 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate
3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate (PubChem CID 161475408) has the molecular formula C80H93F3N6O13 and a molecular weight of 1403.65 g/mol. Its IUPAC name is 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate.
Molecular Properties
| Compound Name | 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate |
|---|---|
| PubChem CID | 161475408 |
| Molecular Formula | C80H93F3N6O13 |
| Molecular Weight | 1403.65 g/mol |
| Exact Mass | 1402.68 |
| IUPAC Name | 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate |
| SMILES | CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)O)c1c[nH]c2cccc(-c3ccc(F)o3)c12.COC(=O)C1CCCC2C1CCCN2C(=O)CC(C)c1c[nH]c2cccc(-c3ccc(F)o3)c12.COC(=O)C1CCCC2NCCCC21 |
| InChI | InChI=1S/C27H31FN2O4.C26H29FN2O4.C16H14FNO3.C11H19NO2/c1-16(20-15-29-21-9-3-7-19(26(20)21)23-11-12-24(28)34-23)14-25(31)30-13-5-8-17-18(27(32)33-2)6-4-10-22(17)30;1-15(13-24(30)29-12-4-7-16-17(26(31)32)5-3-9-21(16)29)19-14-28-20-8-2-6-18(25(19)20)22-10-11-23(27)33-22;1-9(7-15(19)20)11-8-18-12-4-2-3-10(16(11)12)13-5-6-14(17)21-13;1-14-11(13)9-4-2-6-10-8(9)5-3-7-12-10/h3,7,9,11-12,15-18,22,29H,4-6,8,10,13-14H2,1-2H3;2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);2-6,8-9,18H,7H2,1H3,(H,19,20);8-10,12H,2-7H2,1H3 |
| InChIKey | WDQJJEOKDWBMBP-UHFFFAOYSA-N |
| XLogP | 16.67 |
| TPSA | 266.64 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1403.65 |
| LogP ≤ 5 | 16.67 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate?
The IUPAC name of 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate (CID 161475408) is 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate?
The canonical SMILES for 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate is CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)O)c1c[nH]c2cccc(-c3ccc(F)o3)c12.COC(=O)C1CCCC2C1CCCN2C(=O)CC(C)c1c[nH]c2cccc(-c3ccc(F)o3)c12.COC(=O)C1CCCC2NCCCC21.
What is the InChIKey of 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate?
The InChIKey is WDQJJEOKDWBMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4.C26H29FN2O4.C16H14FNO3.C11H19NO2/c1-16(20-15-29-21-9-3-7-19(26(20)21)23-11-12-24(28)34-23)14-25(31)30-13-5-8-17-18(27(32)33-2)6-4-10-22(17)30;1-15(13-24(30)29-12-4-7-16-17(26(31)32)5-3-9-21(16)29)19-14-28-20-8-2-6-18(25(19)20)22-10-11-23(27)33-22;1-9(7-15(19)20)11-8-18-12-4-2-3-10(16(11)12)13-5-6-14(17)21-13;1-14-11(13)9-4-2-6-10-8(9)5-3-7-12-10/h3,7,9,11-12,15-18,22,29H,4-6,8,10,13-14H2,1-2H3;2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);2-6,8-9,18H,7H2,1H3,(H,19,20);8-10,12H,2-7H2,1H3.
What are the key properties of 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate?
3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate has a molecular weight of 1403.65 g/mol, XLogP of 16.67, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate;methyl 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 161475408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161475408 — identifiers, structure, computed properties (public domain)
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