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

C152H170Cl3F5N12O20S3 — CID 158095525

About 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-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-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 158095525) has the molecular formula C152H170Cl3F5N12O20S3 and a molecular weight of 2782.65 g/mol. Its IUPAC name is 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• PubChem CID: 158095525
• Molecular Formula: C152H170Cl3F5N12O20S3
• Molecular Weight: 2782.65 g/mol
• Exact Mass: 2779.08
• IUPAC Name: 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• SMILES: CC(C)C(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(Cl)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(-c3ccco3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)CC(c1ccco1)c1c[nH]c2cccc(Cl)c12.O=C(O)C1CCCC2C1CCCN2C(=O)CC(c1cccs1)c1c[nH]c2cccc(Cl)c12
• InChI: InChI=1S/2C26H28F2N2O3S.C26H29FN2O4.C25H27ClN2O4.C25H27ClN2O3S.C24H31ClN2O3/c2*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;1-26(27,19-15-28-20-9-2-7-18(24(19)20)22-11-5-13-33-22)14-23(30)29-12-4-8-16-17(25(31)32)6-3-10-21(16)29;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(2)17(18-13-26-20-9-4-8-19(25)23(18)20)12-22(28)27-11-5-7-15-16(24(29)30)6-3-10-21(15)27/h2*2,6,8,10-11,14-16,20,29H,3-5,7,9,12-13H2,1H3,(H,32,33);2,5,7,9,11,13,15-17,21,28H,3-4,6,8,10,12,14H2,1H3,(H,31,32);2*2,4,7-8,10,12,14-17,21,27H,1,3,5-6,9,11,13H2,(H,30,31);4,8-9,13-17,21,26H,3,5-7,10-12H2,1-2H3,(H,29,30)
• InChIKey: FOPRKTNCLMQKRS-UHFFFAOYSA-N
• XLogP: 34.47
• TPSA: 466.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2782.65
LogP ≤ 5	34.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 158095525) is 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

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

The canonical SMILES for 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is CC(C)C(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(Cl)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(-c3ccco3)c12.O=C(O)C1CCCC2C1CCCN2C(=O)CC(c1ccco1)c1c[nH]c2cccc(Cl)c12.O=C(O)C1CCCC2C1CCCN2C(=O)CC(c1cccs1)c1c[nH]c2cccc(Cl)c12.

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

The InChIKey is FOPRKTNCLMQKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28F2N2O3S.C26H29FN2O4.C25H27ClN2O4.C25H27ClN2O3S.C24H31ClN2O3/c2*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;1-26(27,19-15-28-20-9-2-7-18(24(19)20)22-11-5-13-33-22)14-23(30)29-12-4-8-16-17(25(31)32)6-3-10-21(16)29;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(2)17(18-13-26-20-9-4-8-19(25)23(18)20)12-22(28)27-11-5-7-15-16(24(29)30)6-3-10-21(15)27/h2*2,6,8,10-11,14-16,20,29H,3-5,7,9,12-13H2,1H3,(H,32,33);2,5,7,9,11,13,15-17,21,28H,3-4,6,8,10,12,14H2,1H3,(H,31,32);2*2,4,7-8,10,12,14-17,21,27H,1,3,5-6,9,11,13H2,(H,30,31);4,8-9,13-17,21,26H,3,5-7,10-12H2,1-2H3,(H,29,30).

What are the key properties of 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-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-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 2782.65 g/mol, XLogP of 34.47, 30 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-1H-indol-3-yl)-3-(furan-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[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;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-fluoro-3-[4-(furan-2-yl)-1H-indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 158095525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).