1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

C153H179Cl2FN12O20S2 — CID 157307028

About 1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 157307028) has the molecular formula C153H179Cl2FN12O20S2 and a molecular weight of 2660.22 g/mol. Its IUPAC name is 1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• PubChem CID: 157307028
• Molecular Formula: C153H179Cl2FN12O20S2
• Molecular Weight: 2660.22 g/mol
• Exact Mass: 2657.22
• IUPAC Name: 1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• SMILES: CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2ccc(F)c(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C)c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2CC(C(=O)O)CCC21)c1c[nH]c2cccc(C3CC3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C[C@@H](c1cccs1)c1c[nH]c2cccc(Cl)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C[C@H](c1cccs1)c1c[nH]c2cccc(Cl)c12
• InChI: InChI=1S/C27H32N2O4.C26H30N2O4.2C25H27ClN2O3S.C25H31FN2O3.C25H32N2O3/c1-17(15-25(30)29-13-5-9-18-19(27(31)32)7-3-10-22(18)29)21-16-28(2)23-11-4-8-20(26(21)23)24-12-6-14-33-24;1-16(20-15-27-21-9-2-7-19(25(20)21)23-11-5-13-32-23)14-24(29)28-12-4-8-17-18(26(30)31)6-3-10-22(17)28;2*26-19-7-2-8-20-24(19)18(14-27-20)17(22-10-4-12-32-22)13-23(29)28-11-3-6-15-16(25(30)31)5-1-9-21(15)28;1-14(18-13-27-20-10-9-19(26)23(24(18)20)15-7-8-15)12-22(29)28-11-3-5-16-17(25(30)31)4-2-6-21(16)28;1-15(20-14-26-21-6-2-5-19(24(20)21)16-7-8-16)12-23(28)27-11-3-4-17-13-18(25(29)30)9-10-22(17)27/h4,6,8,11-12,14,16-19,22H,3,5,7,9-10,13,15H2,1-2H3,(H,31,32);2,5,7,9,11,13,15-18,22,27H,3-4,6,8,10,12,14H2,1H3,(H,30,31);2*2,4,7-8,10,12,14-17,21,27H,1,3,5-6,9,11,13H2,(H,30,31);9-10,13-17,21,27H,2-8,11-12H2,1H3,(H,30,31);2,5-6,14-18,22,26H,3-4,7-13H2,1H3,(H,29,30)/t;;2*15?,16?,17-,21?;;/m..10../s1
• InChIKey: BCPINQIEBOJGBU-RMIBQXOKSA-N
• XLogP: 32.83
• TPSA: 455.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2660.22
LogP ≤ 5	32.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 157307028) is 1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

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

The canonical SMILES for 1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2ccc(F)c(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C)c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2CC(C(=O)O)CCC21)c1c[nH]c2cccc(C3CC3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C[C@@H](c1cccs1)c1c[nH]c2cccc(Cl)c12.O=C(O)C1CCCC2C1CCCN2C(=O)C[C@H](c1cccs1)c1c[nH]c2cccc(Cl)c12.

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

The InChIKey is BCPINQIEBOJGBU-RMIBQXOKSA-N. The full InChI is InChI=1S/C27H32N2O4.C26H30N2O4.2C25H27ClN2O3S.C25H31FN2O3.C25H32N2O3/c1-17(15-25(30)29-13-5-9-18-19(27(31)32)7-3-10-22(18)29)21-16-28(2)23-11-4-8-20(26(21)23)24-12-6-14-33-24;1-16(20-15-27-21-9-2-7-19(25(20)21)23-11-5-13-32-23)14-24(29)28-12-4-8-17-18(26(30)31)6-3-10-22(17)28;2*26-19-7-2-8-20-24(19)18(14-27-20)17(22-10-4-12-32-22)13-23(29)28-11-3-6-15-16(25(30)31)5-1-9-21(15)28;1-14(18-13-27-20-10-9-19(26)23(24(18)20)15-7-8-15)12-22(29)28-11-3-5-16-17(25(30)31)4-2-6-21(16)28;1-15(20-14-26-21-6-2-5-19(24(20)21)16-7-8-16)12-23(28)27-11-3-4-17-13-18(25(29)30)9-10-22(17)27/h4,6,8,11-12,14,16-19,22H,3,5,7,9-10,13,15H2,1-2H3,(H,31,32);2,5,7,9,11,13,15-18,22,27H,3-4,6,8,10,12,14H2,1H3,(H,30,31);2*2,4,7-8,10,12,14-17,21,27H,1,3,5-6,9,11,13H2,(H,30,31);9-10,13-17,21,27H,2-8,11-12H2,1H3,(H,30,31);2,5-6,14-18,22,26H,3-4,7-13H2,1H3,(H,29,30)/t;;2*15?,16?,17-,21?;;/m..10../s1.

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

1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 2660.22 g/mol, XLogP of 32.83, 30 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-chloro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-5-fluoro-1H-indol-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]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-6-carboxylic acid;1-[3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(furan-2-yl)-1-methylindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 157307028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).