1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

C155H169Cl2F5N12O18S — CID 159499553

About 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid (PubChem CID 159499553) has the molecular formula C155H169Cl2F5N12O18S and a molecular weight of 2686.09 g/mol. Its IUPAC name is 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
• PubChem CID: 159499553
• Molecular Formula: C155H169Cl2F5N12O18S
• Molecular Weight: 2686.09 g/mol
• Exact Mass: 2683.17
• IUPAC Name: 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
• SMILES: CC(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2cccc(Cl)c12.O=C(O)C1CCN(C(=O)CC(c2ccc(F)cc2)c2c[nH]c3cccc(F)c23)C2CCCCC12.O=C(O)C1CCN(C(=O)CC(c2ccccc2)c2c[nH]c3cc(F)ccc23)C2CCCCC12.O=C(O)C1CCN(C(=O)CC(c2ccccc2)c2c[nH]c3cccc(Cl)c23)C2CCCCC12.O=C(O)C1CCN(C(=O)CC(c2ccccc2)c2c[nH]c3cccc(F)c23)C2CCCCC12.O=C(O)C1CCN(C(=O)CC(c2cccs2)c2c[nH]c3cccc(F)c23)C2CCCCC12
• InChI: InChI=1S/C27H29ClN2O3.C27H28F2N2O3.2C27H29FN2O3.C25H27FN2O3S.C22H27ClN2O3/c28-22-10-6-11-23-26(22)21(16-29-23)20(17-7-2-1-3-8-17)15-25(31)30-14-13-19(27(32)33)18-9-4-5-12-24(18)30;28-17-10-8-16(9-11-17)20(21-15-30-23-6-3-5-22(29)26(21)23)14-25(32)31-13-12-19(27(33)34)18-4-1-2-7-24(18)31;28-22-10-6-11-23-26(22)21(16-29-23)20(17-7-2-1-3-8-17)15-25(31)30-14-13-19(27(32)33)18-9-4-5-12-24(18)30;28-18-10-11-19-23(16-29-24(19)14-18)22(17-6-2-1-3-7-17)15-26(31)30-13-12-21(27(32)33)20-8-4-5-9-25(20)30;26-19-6-3-7-20-24(19)18(14-27-20)17(22-9-4-12-32-22)13-23(29)28-11-10-16(25(30)31)15-5-1-2-8-21(15)28;1-13(16-12-24-18-7-4-6-17(23)21(16)18)11-20(26)25-10-9-15(22(27)28)14-5-2-3-8-19(14)25/h1-3,6-8,10-11,16,18-20,24,29H,4-5,9,12-15H2,(H,32,33);3,5-6,8-11,15,18-20,24,30H,1-2,4,7,12-14H2,(H,33,34);1-3,6-8,10-11,16,18-20,24,29H,4-5,9,12-15H2,(H,32,33);1-3,6-7,10-11,14,16,20-22,25,29H,4-5,8-9,12-13,15H2,(H,32,33);3-4,6-7,9,12,14-17,21,27H,1-2,5,8,10-11,13H2,(H,30,31);4,6-7,12-15,19,24H,2-3,5,8-11H2,1H3,(H,27,28)
• InChIKey: LZFBBSVEYHZDFH-UHFFFAOYSA-N
• XLogP: 32.13
• TPSA: 440.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2686.09
LogP ≤ 5	32.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?

The IUPAC name of 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid (CID 159499553) is 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid.

What is the SMILES notation for 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?

The canonical SMILES for 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid is CC(CC(=O)N1CCC(C(=O)O)C2CCCCC21)c1c[nH]c2cccc(Cl)c12.O=C(O)C1CCN(C(=O)CC(c2ccc(F)cc2)c2c[nH]c3cccc(F)c23)C2CCCCC12.O=C(O)C1CCN(C(=O)CC(c2ccccc2)c2c[nH]c3cc(F)ccc23)C2CCCCC12.O=C(O)C1CCN(C(=O)CC(c2ccccc2)c2c[nH]c3cccc(Cl)c23)C2CCCCC12.O=C(O)C1CCN(C(=O)CC(c2ccccc2)c2c[nH]c3cccc(F)c23)C2CCCCC12.O=C(O)C1CCN(C(=O)CC(c2cccs2)c2c[nH]c3cccc(F)c23)C2CCCCC12.

What is the InChIKey of 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?

The InChIKey is LZFBBSVEYHZDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3.C27H28F2N2O3.2C27H29FN2O3.C25H27FN2O3S.C22H27ClN2O3/c28-22-10-6-11-23-26(22)21(16-29-23)20(17-7-2-1-3-8-17)15-25(31)30-14-13-19(27(32)33)18-9-4-5-12-24(18)30;28-17-10-8-16(9-11-17)20(21-15-30-23-6-3-5-22(29)26(21)23)14-25(32)31-13-12-19(27(33)34)18-4-1-2-7-24(18)31;28-22-10-6-11-23-26(22)21(16-29-23)20(17-7-2-1-3-8-17)15-25(31)30-14-13-19(27(32)33)18-9-4-5-12-24(18)30;28-18-10-11-19-23(16-29-24(19)14-18)22(17-6-2-1-3-7-17)15-26(31)30-13-12-21(27(32)33)20-8-4-5-9-25(20)30;26-19-6-3-7-20-24(19)18(14-27-20)17(22-9-4-12-32-22)13-23(29)28-11-10-16(25(30)31)15-5-1-2-8-21(15)28;1-13(16-12-24-18-7-4-6-17(23)21(16)18)11-20(26)25-10-9-15(22(27)28)14-5-2-3-8-19(14)25/h1-3,6-8,10-11,16,18-20,24,29H,4-5,9,12-15H2,(H,32,33);3,5-6,8-11,15,18-20,24,30H,1-2,4,7,12-14H2,(H,33,34);1-3,6-8,10-11,16,18-20,24,29H,4-5,9,12-15H2,(H,32,33);1-3,6-7,10-11,14,16,20-22,25,29H,4-5,8-9,12-13,15H2,(H,32,33);3-4,6-7,9,12,14-17,21,27H,1-2,5,8,10-11,13H2,(H,30,31);4,6-7,12-15,19,24H,2-3,5,8-11H2,1H3,(H,27,28).

What are the key properties of 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?

1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid has a molecular weight of 2686.09 g/mol, XLogP of 32.13, 29 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(6-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid;1-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 159499553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).