1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

C157H177F9N12O20S3 — CID 158638024

About 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 158638024) has the molecular formula C157H177F9N12O20S3 and a molecular weight of 2819.39 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• PubChem CID: 158638024
• Molecular Formula: C157H177F9N12O20S3
• Molecular Weight: 2819.39 g/mol
• Exact Mass: 2817.22
• IUPAC Name: 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• SMILES: CC(C)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(C)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)s3)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)s3)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)s3)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C3CC3)c12
• InChI: InChI=1S/C27H31FN2O4.C27H31FN2O3S.C26H28F2N2O4.2C26H28F2N2O3S.C25H31FN2O3/c2*1-27(2,14-24(31)30-13-5-8-16-17(26(32)33)6-4-10-21(16)30)19-15-29-20-9-3-7-18(25(19)20)22-11-12-23(28)34-22;3*1-26(28,13-23(31)30-12-4-7-15-16(25(32)33)5-3-9-20(15)30)18-14-29-19-8-2-6-17(24(18)19)21-10-11-22(27)34-21;1-25(26,19-14-27-20-8-2-5-16(23(19)20)15-10-11-15)13-22(29)28-12-4-7-17-18(24(30)31)6-3-9-21(17)28/h2*3,7,9,11-12,15-17,21,29H,4-6,8,10,13-14H2,1-2H3,(H,32,33);3*2,6,8,10-11,14-16,20,29H,3-5,7,9,12-13H2,1H3,(H,32,33);2,5,8,14-15,17-18,21,27H,3-4,6-7,9-13H2,1H3,(H,30,31)
• InChIKey: IAAATOMDMRCERB-UHFFFAOYSA-N
• XLogP: 34.87
• TPSA: 466.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2819.39
LogP ≤ 5	34.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The IUPAC name of 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 158638024) is 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

What is the SMILES notation for 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The canonical SMILES for 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is CC(C)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(C)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)s3)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)s3)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)s3)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C3CC3)c12.

What is the InChIKey of 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The InChIKey is IAAATOMDMRCERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4.C27H31FN2O3S.C26H28F2N2O4.2C26H28F2N2O3S.C25H31FN2O3/c2*1-27(2,14-24(31)30-13-5-8-16-17(26(32)33)6-4-10-21(16)30)19-15-29-20-9-3-7-18(25(19)20)22-11-12-23(28)34-22;3*1-26(28,13-23(31)30-12-4-7-15-16(25(32)33)5-3-9-20(15)30)18-14-29-19-8-2-6-17(24(18)19)21-10-11-22(27)34-21;1-25(26,19-14-27-20-8-2-5-16(23(19)20)15-10-11-15)13-22(29)28-12-4-7-17-18(24(30)31)6-3-9-21(17)28/h2*3,7,9,11-12,15-17,21,29H,4-6,8,10,13-14H2,1-2H3,(H,32,33);3*2,6,8,10-11,14-16,20,29H,3-5,7,9,12-13H2,1H3,(H,32,33);2,5,8,14-15,17-18,21,27H,3-4,6-7,9-13H2,1H3,(H,30,31).

What are the key properties of 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 2819.39 g/mol, XLogP of 34.87, 30 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-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;bis(1-[3-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 158638024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).