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

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).