4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid

C131H159ClFN9O18S — CID 161291751

About 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid

4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid (PubChem CID 161291751) has the molecular formula C131H159ClFN9O18S and a molecular weight of 2234.28 g/mol. Its IUPAC name is 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid
• PubChem CID: 161291751
• Molecular Formula: C131H159ClFN9O18S
• Molecular Weight: 2234.28 g/mol
• Exact Mass: 2232.12
• IUPAC Name: 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid
• SMILES: CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(Cl)o3)c12
• InChI: InChI=1S/C27H31FN2O4.C27H32N2O3S.C26H29ClN2O4.C26H34N2O3.C25H33NO4/c1-16(18-15-29-20-8-3-6-17(25(18)20)21-10-11-23(28)34-21)14-24(31)30-13-5-12-27(2)19(26(32)33)7-4-9-22(27)30;1-17(19-16-28-21-9-3-7-18(25(19)21)22-10-5-14-33-22)15-24(30)29-13-6-12-27(2)20(26(31)32)8-4-11-23(27)29;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;1-16(19-15-27-21-8-3-6-18(24(19)21)17-10-11-17)14-23(29)28-13-5-12-26(2)20(25(30)31)7-4-9-22(26)28;1-15(20-14-30-22-9-3-5-17(24(20)22)16-10-11-16)13-23(27)26-12-4-7-18-19(25(28)29)6-2-8-21(18)26/h3,6,8,10-11,15-16,19,22,29H,4-5,7,9,12-14H2,1-2H3,(H,32,33);3,5,7,9-10,14,16-17,20,23,28H,4,6,8,11-13,15H2,1-2H3,(H,31,32);2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);3,6,8,15-17,20,22,27H,4-5,7,9-14H2,1-2H3,(H,30,31);3,5,9,15-16,18-21H,2,4,6-8,10-14H2,1H3,(H,28,29)
• InChIKey: VGLBVHXEDKEFPD-UHFFFAOYSA-N
• XLogP: 28.26
• TPSA: 386.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2234.28
LogP ≤ 5	28.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid?

The IUPAC name of 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid (CID 161291751) is 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid.

What is the SMILES notation for 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid?

The canonical SMILES for 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid is CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(Cl)o3)c12.

What is the InChIKey of 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid?

The InChIKey is VGLBVHXEDKEFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4.C27H32N2O3S.C26H29ClN2O4.C26H34N2O3.C25H33NO4/c1-16(18-15-29-20-8-3-6-17(25(18)20)21-10-11-23(28)34-21)14-24(31)30-13-5-12-27(2)19(26(32)33)7-4-9-22(27)30;1-17(19-16-28-21-9-3-7-18(25(19)21)22-10-5-14-33-22)15-24(30)29-13-6-12-27(2)20(26(31)32)8-4-11-23(27)29;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;1-16(19-15-27-21-8-3-6-18(24(19)21)17-10-11-17)14-23(29)28-13-5-12-26(2)20(25(30)31)7-4-9-22(26)28;1-15(20-14-30-22-9-3-5-17(24(20)22)16-10-11-16)13-23(27)26-12-4-7-18-19(25(28)29)6-2-8-21(18)26/h3,6,8,10-11,15-16,19,22,29H,4-5,7,9,12-14H2,1-2H3,(H,32,33);3,5,7,9-10,14,16-17,20,23,28H,4,6,8,11-13,15H2,1-2H3,(H,31,32);2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);3,6,8,15-17,20,22,27H,4-5,7,9-14H2,1-2H3,(H,30,31);3,5,9,15-16,18-21H,2,4,6-8,10-14H2,1H3,(H,28,29).

What are the key properties of 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid?

4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid has a molecular weight of 2234.28 g/mol, XLogP of 28.26, 25 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid is sourced from PubChem (CID 161291751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).