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

C180H204Cl3F3N14O24S2 — CID 162212791

IUPAC1-[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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC(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(-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.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(-c4ccc(F)o4)c23)CC1.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(-c4ccc(F)s4)c23)CC1.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(C4CC4)c23)CC1
InChIInChI=1S/C27H29FN2O4.C27H29FN2O3S.C26H29FN2O4.C26H32N2O3.C25H27ClN2O4.C25H27ClN2O3S.C24H31ClN2O3/c2*28-23-10-9-22(34-23)18-5-1-7-20-25(18)19(15-29-20)27(11-12-27)14-24(31)30-13-3-6-16-17(26(32)33)4-2-8-21(16)30;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;29-23(28-13-3-6-18-19(25(30)31)5-2-8-22(18)28)14-26(11-12-26)20-15-27-21-7-1-4-17(24(20)21)16-9-10-16;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*1,5,7,9-10,15-17,21,29H,2-4,6,8,11-14H2,(H,32,33);2,5,7,9,11,13,15-17,21,28H,3-4,6,8,10,12,14H2,1H3,(H,31,32);1,4,7,15-16,18-19,22,27H,2-3,5-6,8-14H2,(H,30,31);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)
InChIKeyZTBNURRHJWKZMY-UHFFFAOYSA-N
MW3175.17 g/mol
LogP38.65
Rot. Bonds35

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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 162212791) has the molecular formula C180H204Cl3F3N14O24S2 and a molecular weight of 3175.17 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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
PubChem CID162212791
Molecular FormulaC180H204Cl3F3N14O24S2
Molecular Weight3175.17 g/mol
Exact Mass3171.36
IUPAC Name1-[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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC(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(-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.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(-c4ccc(F)o4)c23)CC1.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(-c4ccc(F)s4)c23)CC1.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(C4CC4)c23)CC1
InChIInChI=1S/C27H29FN2O4.C27H29FN2O3S.C26H29FN2O4.C26H32N2O3.C25H27ClN2O4.C25H27ClN2O3S.C24H31ClN2O3/c2*28-23-10-9-22(34-23)18-5-1-7-20-25(18)19(15-29-20)27(11-12-27)14-24(31)30-13-3-6-16-17(26(32)33)4-2-8-21(16)30;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;29-23(28-13-3-6-18-19(25(30)31)5-2-8-22(18)28)14-26(11-12-26)20-15-27-21-7-1-4-17(24(20)21)16-9-10-16;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*1,5,7,9-10,15-17,21,29H,2-4,6,8,11-14H2,(H,32,33);2,5,7,9,11,13,15-17,21,28H,3-4,6,8,10,12,14H2,1H3,(H,31,32);1,4,7,15-16,18-19,22,27H,2-3,5-6,8-14H2,(H,30,31);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)
InChIKeyZTBNURRHJWKZMY-UHFFFAOYSA-N
XLogP38.65
TPSA553.22 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms226
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003175.17
LogP ≤ 538.65
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Analyze 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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid with MolForge

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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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 162212791) 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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-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(-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.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(-c4ccc(F)o4)c23)CC1.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(-c4ccc(F)s4)c23)CC1.O=C(O)C1CCCC2C1CCCN2C(=O)CC1(c2c[nH]c3cccc(C4CC4)c23)CC1.
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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The InChIKey is ZTBNURRHJWKZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4.C27H29FN2O3S.C26H29FN2O4.C26H32N2O3.C25H27ClN2O4.C25H27ClN2O3S.C24H31ClN2O3/c2*28-23-10-9-22(34-23)18-5-1-7-20-25(18)19(15-29-20)27(11-12-27)14-24(31)30-13-3-6-16-17(26(32)33)4-2-8-21(16)30;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;29-23(28-13-3-6-18-19(25(30)31)5-2-8-22(18)28)14-26(11-12-26)20-15-27-21-7-1-4-17(24(20)21)16-9-10-16;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*1,5,7,9-10,15-17,21,29H,2-4,6,8,11-14H2,(H,32,33);2,5,7,9,11,13,15-17,21,28H,3-4,6,8,10,12,14H2,1H3,(H,31,32);1,4,7,15-16,18-19,22,27H,2-3,5-6,8-14H2,(H,30,31);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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 3175.17 g/mol, XLogP of 38.65, 35 rotatable bonds, 14 hydrogen bond donors, and 19 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;1-[2-[1-(4-cyclopropyl-1H-indol-3-yl)cyclopropyl]acetyl]-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-[2-[1-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-[4-(5-fluorothiophen-2-yl)-1H-indol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 162212791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).