1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

C176H223ClF6N14O22 — CID 157414589

IUPAC1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC(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(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C(C)(C)C)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C)c2cccc(C(F)(F)F)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C3CC3)c12.CCn1cc(C(C)CC(=O)N2CCCC3C(C(=O)O)CCCC32)c2c(Cl)cccc21.CCn1cc(C(C)CC(=O)N2CCCC3C(C(=O)O)CCCC32)c2c(F)cccc21
InChIInChI=1S/C27H31FN2O4.C26H34N2O3.C26H36N2O3.C25H31FN2O3.C24H31ClN2O3.C24H29F3N2O3.C24H31FN2O3/c1-27(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;1-26(2,20-15-27-21-9-3-6-17(24(20)21)16-11-12-16)14-23(29)28-13-5-8-18-19(25(30)31)7-4-10-22(18)28;1-16(19-15-27-21-11-6-10-20(24(19)21)26(2,3)4)14-23(29)28-13-7-9-17-18(25(30)31)8-5-12-22(17)28;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;1-3-26-14-18(23-19(25)9-5-11-21(23)26)15(2)13-22(28)27-12-6-8-16-17(24(29)30)7-4-10-20(16)27;1-14(17-13-28(2)20-10-4-8-18(22(17)20)24(25,26)27)12-21(30)29-11-5-7-15-16(23(31)32)6-3-9-19(15)29;1-3-26-14-18(23-19(25)9-5-11-21(23)26)15(2)13-22(28)27-12-6-8-16-17(24(29)30)7-4-10-20(16)27/h3,7,9,11-12,15-17,21,29H,4-6,8,10,13-14H2,1-2H3,(H,32,33);3,6,9,15-16,18-19,22,27H,4-5,7-8,10-14H2,1-2H3,(H,30,31);6,10-11,15-18,22,27H,5,7-9,12-14H2,1-4H3,(H,30,31);2,5,8,14-15,17-18,21,27H,3-4,6-7,9-13H2,1H3,(H,30,31);5,9,11,14-17,20H,3-4,6-8,10,12-13H2,1-2H3,(H,29,30);4,8,10,13-16,19H,3,5-7,9,11-12H2,1-2H3,(H,31,32);5,9,11,14-17,20H,3-4,6-8,10,12-13H2,1-2H3,(H,29,30)
InChIKeyBORPSOSQOJHDGL-UHFFFAOYSA-N
MW3036.24 g/mol
LogP36.76
Rot. Bonds33

About 1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 157414589) has the molecular formula C176H223ClF6N14O22 and a molecular weight of 3036.24 g/mol. Its IUPAC name is 1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
PubChem CID157414589
Molecular FormulaC176H223ClF6N14O22
Molecular Weight3036.24 g/mol
Exact Mass3033.64
IUPAC Name1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC(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(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C(C)(C)C)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C)c2cccc(C(F)(F)F)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C3CC3)c12.CCn1cc(C(C)CC(=O)N2CCCC3C(C(=O)O)CCCC32)c2c(Cl)cccc21.CCn1cc(C(C)CC(=O)N2CCCC3C(C(=O)O)CCCC32)c2c(F)cccc21
InChIInChI=1S/C27H31FN2O4.C26H34N2O3.C26H36N2O3.C25H31FN2O3.C24H31ClN2O3.C24H29F3N2O3.C24H31FN2O3/c1-27(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;1-26(2,20-15-27-21-9-3-6-17(24(20)21)16-11-12-16)14-23(29)28-13-5-8-18-19(25(30)31)7-4-10-22(18)28;1-16(19-15-27-21-11-6-10-20(24(19)21)26(2,3)4)14-23(29)28-13-7-9-17-18(25(30)31)8-5-12-22(17)28;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;1-3-26-14-18(23-19(25)9-5-11-21(23)26)15(2)13-22(28)27-12-6-8-16-17(24(29)30)7-4-10-20(16)27;1-14(17-13-28(2)20-10-4-8-18(22(17)20)24(25,26)27)12-21(30)29-11-5-7-15-16(23(31)32)6-3-9-19(15)29;1-3-26-14-18(23-19(25)9-5-11-21(23)26)15(2)13-22(28)27-12-6-8-16-17(24(29)30)7-4-10-20(16)27/h3,7,9,11-12,15-17,21,29H,4-6,8,10,13-14H2,1-2H3,(H,32,33);3,6,9,15-16,18-19,22,27H,4-5,7-8,10-14H2,1-2H3,(H,30,31);6,10-11,15-18,22,27H,5,7-9,12-14H2,1-4H3,(H,30,31);2,5,8,14-15,17-18,21,27H,3-4,6-7,9-13H2,1H3,(H,30,31);5,9,11,14-17,20H,3-4,6-8,10,12-13H2,1-2H3,(H,29,30);4,8,10,13-16,19H,3,5-7,9,11-12H2,1-2H3,(H,31,32);5,9,11,14-17,20H,3-4,6-8,10,12-13H2,1-2H3,(H,29,30)
InChIKeyBORPSOSQOJHDGL-UHFFFAOYSA-N
XLogP36.76
TPSA494.36 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms219
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003036.24
LogP ≤ 536.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Analyze 1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-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-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)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-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 157414589) is 1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)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-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)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-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-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(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C(C)(C)C)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1cn(C)c2cccc(C(F)(F)F)c12.CC(F)(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C3CC3)c12.CCn1cc(C(C)CC(=O)N2CCCC3C(C(=O)O)CCCC32)c2c(Cl)cccc21.CCn1cc(C(C)CC(=O)N2CCCC3C(C(=O)O)CCCC32)c2c(F)cccc21.
What is the InChIKey of 1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The InChIKey is BORPSOSQOJHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4.C26H34N2O3.C26H36N2O3.C25H31FN2O3.C24H31ClN2O3.C24H29F3N2O3.C24H31FN2O3/c1-27(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;1-26(2,20-15-27-21-9-3-6-17(24(20)21)16-11-12-16)14-23(29)28-13-5-8-18-19(25(30)31)7-4-10-22(18)28;1-16(19-15-27-21-11-6-10-20(24(19)21)26(2,3)4)14-23(29)28-13-7-9-17-18(25(30)31)8-5-12-22(17)28;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;1-3-26-14-18(23-19(25)9-5-11-21(23)26)15(2)13-22(28)27-12-6-8-16-17(24(29)30)7-4-10-20(16)27;1-14(17-13-28(2)20-10-4-8-18(22(17)20)24(25,26)27)12-21(30)29-11-5-7-15-16(23(31)32)6-3-9-19(15)29;1-3-26-14-18(23-19(25)9-5-11-21(23)26)15(2)13-22(28)27-12-6-8-16-17(24(29)30)7-4-10-20(16)27/h3,7,9,11-12,15-17,21,29H,4-6,8,10,13-14H2,1-2H3,(H,32,33);3,6,9,15-16,18-19,22,27H,4-5,7-8,10-14H2,1-2H3,(H,30,31);6,10-11,15-18,22,27H,5,7-9,12-14H2,1-4H3,(H,30,31);2,5,8,14-15,17-18,21,27H,3-4,6-7,9-13H2,1H3,(H,30,31);5,9,11,14-17,20H,3-4,6-8,10,12-13H2,1-2H3,(H,29,30);4,8,10,13-16,19H,3,5-7,9,11-12H2,1-2H3,(H,31,32);5,9,11,14-17,20H,3-4,6-8,10,12-13H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 3036.24 g/mol, XLogP of 36.76, 33 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-chloro-1-ethylindol-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)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1H-indol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-ethyl-4-fluoroindol-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-[1-methyl-4-(trifluoromethyl)indol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 157414589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).