4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid

C158H185ClF2N12O23S2 — CID 158566166

IUPAC4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid
SMILESCC(C)(CC(=O)N1CCOC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(Cl)o3)c12.CC(CC(=O)N1CCCC2C1CCCC2(C)C(=O)O)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCOC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3ccc(F)o3)c12
InChIInChI=1S/C27H31FN2O4.C27H32N2O3S.C26H29ClN2O4.C26H29FN2O5.C26H30N2O4S.C26H34N2O3/c1-16(18-15-29-20-8-3-6-17(25(18)20)22-10-11-23(28)34-22)14-24(31)30-13-5-7-19-21(30)9-4-12-27(19,2)26(32)33;1-17(19-16-28-21-9-3-7-18(25(19)21)22-10-5-14-33-22)15-24(30)29-13-6-12-27(2)20(26(31)32)8-4-11-23(27)29;1-15(13-24(30)29-12-4-7-16-17(26(31)32)5-3-9-21(16)29)19-14-28-20-8-2-6-18(25(19)20)22-10-11-23(27)33-22;1-15(17-14-28-19-7-3-5-16(24(17)19)20-9-10-22(27)34-20)13-23(30)29-11-12-33-26(2)18(25(31)32)6-4-8-21(26)29;1-26(2,18-15-27-19-8-3-6-16(23(18)19)21-10-5-13-33-21)14-22(29)28-11-12-32-24-17(25(30)31)7-4-9-20(24)28;1-16(19-15-27-21-8-3-6-18(24(19)21)17-10-11-17)14-23(29)28-13-5-12-26(2)20(25(30)31)7-4-9-22(26)28/h3,6,8,10-11,15-16,19,21,29H,4-5,7,9,12-14H2,1-2H3,(H,32,33);3,5,7,9-10,14,16-17,20,23,28H,4,6,8,11-13,15H2,1-2H3,(H,31,32);2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);3,5,7,9-10,14-15,18,21,28H,4,6,8,11-13H2,1-2H3,(H,31,32);3,5-6,8,10,13,15,17,20,24,27H,4,7,9,11-12,14H2,1-2H3,(H,30,31);3,6,8,15-17,20,22,27H,4-5,7,9-14H2,1-2H3,(H,30,31)
InChIKeyHRMRVDQOBLFHCL-UHFFFAOYSA-N
MW2757.86 g/mol
LogP33.68
Rot. Bonds30

About 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid

4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid (PubChem CID 158566166) has the molecular formula C158H185ClF2N12O23S2 and a molecular weight of 2757.86 g/mol. Its IUPAC name is 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid.

Molecular Properties

Compound Name4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid
PubChem CID158566166
Molecular FormulaC158H185ClF2N12O23S2
Molecular Weight2757.86 g/mol
Exact Mass2755.28
IUPAC Name4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid
SMILESCC(C)(CC(=O)N1CCOC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(Cl)o3)c12.CC(CC(=O)N1CCCC2C1CCCC2(C)C(=O)O)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCOC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3ccc(F)o3)c12
InChIInChI=1S/C27H31FN2O4.C27H32N2O3S.C26H29ClN2O4.C26H29FN2O5.C26H30N2O4S.C26H34N2O3/c1-16(18-15-29-20-8-3-6-17(25(18)20)22-10-11-23(28)34-22)14-24(31)30-13-5-7-19-21(30)9-4-12-27(19,2)26(32)33;1-17(19-16-28-21-9-3-7-18(25(19)21)22-10-5-14-33-22)15-24(30)29-13-6-12-27(2)20(26(31)32)8-4-11-23(27)29;1-15(13-24(30)29-12-4-7-16-17(26(31)32)5-3-9-21(16)29)19-14-28-20-8-2-6-18(25(19)20)22-10-11-23(27)33-22;1-15(17-14-28-19-7-3-5-16(24(17)19)20-9-10-22(27)34-20)13-23(30)29-11-12-33-26(2)18(25(31)32)6-4-8-21(26)29;1-26(2,18-15-27-19-8-3-6-16(23(18)19)21-10-5-13-33-21)14-22(29)28-11-12-32-24-17(25(30)31)7-4-9-20(24)28;1-16(19-15-27-21-8-3-6-18(24(19)21)17-10-11-17)14-23(29)28-13-5-12-26(2)20(25(30)31)7-4-9-22(26)28/h3,6,8,10-11,15-16,19,21,29H,4-5,7,9,12-14H2,1-2H3,(H,32,33);3,5,7,9-10,14,16-17,20,23,28H,4,6,8,11-13,15H2,1-2H3,(H,31,32);2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);3,5,7,9-10,14-15,18,21,28H,4,6,8,11-13H2,1-2H3,(H,31,32);3,5-6,8,10,13,15,17,20,24,27H,4,7,9,11-12,14H2,1-2H3,(H,30,31);3,6,8,15-17,20,22,27H,4-5,7,9-14H2,1-2H3,(H,30,31)
InChIKeyHRMRVDQOBLFHCL-UHFFFAOYSA-N
XLogP33.68
TPSA498.28 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms198
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002757.86
LogP ≤ 533.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Analyze 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid?
The IUPAC name of 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid (CID 158566166) is 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid.
What is the SMILES notation for 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid?
The canonical SMILES for 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid is CC(C)(CC(=O)N1CCOC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(Cl)o3)c12.CC(CC(=O)N1CCCC2C1CCCC2(C)C(=O)O)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCOC2(C)C(C(=O)O)CCCC12)c1c[nH]c2cccc(-c3ccc(F)o3)c12.
What is the InChIKey of 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid?
The InChIKey is HRMRVDQOBLFHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4.C27H32N2O3S.C26H29ClN2O4.C26H29FN2O5.C26H30N2O4S.C26H34N2O3/c1-16(18-15-29-20-8-3-6-17(25(18)20)22-10-11-23(28)34-22)14-24(31)30-13-5-7-19-21(30)9-4-12-27(19,2)26(32)33;1-17(19-16-28-21-9-3-7-18(25(19)21)22-10-5-14-33-22)15-24(30)29-13-6-12-27(2)20(26(31)32)8-4-11-23(27)29;1-15(13-24(30)29-12-4-7-16-17(26(31)32)5-3-9-21(16)29)19-14-28-20-8-2-6-18(25(19)20)22-10-11-23(27)33-22;1-15(17-14-28-19-7-3-5-16(24(17)19)20-9-10-22(27)34-20)13-23(30)29-11-12-33-26(2)18(25(31)32)6-4-8-21(26)29;1-26(2,18-15-27-19-8-3-6-16(23(18)19)21-10-5-13-33-21)14-22(29)28-11-12-32-24-17(25(30)31)7-4-9-20(24)28;1-16(19-15-27-21-8-3-6-18(24(19)21)17-10-11-17)14-23(29)28-13-5-12-26(2)20(25(30)31)7-4-9-22(26)28/h3,6,8,10-11,15-16,19,21,29H,4-5,7,9,12-14H2,1-2H3,(H,32,33);3,5,7,9-10,14,16-17,20,23,28H,4,6,8,11-13,15H2,1-2H3,(H,31,32);2,6,8,10-11,14-17,21,28H,3-5,7,9,12-13H2,1H3,(H,31,32);3,5,7,9-10,14-15,18,21,28H,4,6,8,11-13H2,1-2H3,(H,31,32);3,5-6,8,10,13,15,17,20,24,27H,4,7,9,11-12,14H2,1-2H3,(H,30,31);3,6,8,15-17,20,22,27H,4-5,7,9-14H2,1-2H3,(H,30,31).
What are the key properties of 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid?
4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid has a molecular weight of 2757.86 g/mol, XLogP of 33.68, 30 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;1-[3-[4-(5-chlorofuran-2-yl)-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]-4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-8a-methyl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-5-methyl-2,3,4,4a,6,7,8,8a-octahydroquinoline-5-carboxylic acid;4-[3-methyl-3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 158566166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).