3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one

C161H188F2N36O10S2 — CID 159230007

IUPAC3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one
SMILESCC(C)(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(C)(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3cccs3)c12
InChIInChI=1S/2C27H31FN6O2.2C27H32N6O2.C27H32N6OS.C26H30N6OS/c1-27(2,19-15-29-20-9-3-7-18(25(19)20)22-11-12-23(28)36-22)14-24(35)34-13-5-8-16-17(6-4-10-21(16)34)26-30-32-33-31-26;1-16(20-15-33(2)22-10-4-7-19(26(20)22)23-11-12-24(28)36-23)14-25(35)34-13-5-8-17-18(6-3-9-21(17)34)27-29-31-32-30-27;1-27(2,20-16-28-21-10-3-8-19(25(20)21)23-12-6-14-35-23)15-24(34)33-13-5-9-17-18(7-4-11-22(17)33)26-29-31-32-30-26;2*1-17(21-16-32(2)23-11-4-8-20(26(21)23)24-12-6-14-35-24)15-25(34)33-13-5-9-18-19(7-3-10-22(18)33)27-28-30-31-29-27;1-16(20-15-27-21-9-2-7-19(25(20)21)23-11-5-13-34-23)14-24(33)32-12-4-8-17-18(6-3-10-22(17)32)26-28-30-31-29-26/h3,7,9,11-12,15-17,21,29H,4-6,8,10,13-14H2,1-2H3,(H,30,31,32,33);4,7,10-12,15-18,21H,3,5-6,8-9,13-14H2,1-2H3,(H,29,30,31,32);3,6,8,10,12,14,16-18,22,28H,4-5,7,9,11,13,15H2,1-2H3,(H,29,30,31,32);2*4,6,8,11-12,14,16-19,22H,3,5,7,9-10,13,15H2,1-2H3,(H,28,29,30,31);2,5,7,9,11,13,15-18,22,27H,3-4,6,8,10,12,14H2,1H3,(H,28,29,30,31)
InChIKeyKSTXQWPNPRFNAH-UHFFFAOYSA-N
MW2889.65 g/mol
LogP31.65
Rot. Bonds30

About 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one

3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one (PubChem CID 159230007) has the molecular formula C161H188F2N36O10S2 and a molecular weight of 2889.65 g/mol. Its IUPAC name is 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one
PubChem CID159230007
Molecular FormulaC161H188F2N36O10S2
Molecular Weight2889.65 g/mol
Exact Mass2887.47
IUPAC Name3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one
SMILESCC(C)(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(C)(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3cccs3)c12
InChIInChI=1S/2C27H31FN6O2.2C27H32N6O2.C27H32N6OS.C26H30N6OS/c1-27(2,19-15-29-20-9-3-7-18(25(19)20)22-11-12-23(28)36-22)14-24(35)34-13-5-8-16-17(6-4-10-21(16)34)26-30-32-33-31-26;1-16(20-15-33(2)22-10-4-7-19(26(20)22)23-11-12-24(28)36-23)14-25(35)34-13-5-8-17-18(6-3-9-21(17)34)27-29-31-32-30-27;1-27(2,20-16-28-21-10-3-8-19(25(20)21)23-12-6-14-35-23)15-24(34)33-13-5-9-17-18(7-4-11-22(17)33)26-29-31-32-30-26;2*1-17(21-16-32(2)23-11-4-8-20(26(21)23)24-12-6-14-35-24)15-25(34)33-13-5-9-18-19(7-3-10-22(18)33)27-28-30-31-29-27;1-16(20-15-27-21-9-2-7-19(25(20)21)23-11-5-13-34-23)14-24(33)32-12-4-8-17-18(6-3-10-22(17)32)26-28-30-31-29-26/h3,7,9,11-12,15-17,21,29H,4-6,8,10,13-14H2,1-2H3,(H,30,31,32,33);4,7,10-12,15-18,21H,3,5-6,8-9,13-14H2,1-2H3,(H,29,30,31,32);3,6,8,10,12,14,16-18,22,28H,4-5,7,9,11,13,15H2,1-2H3,(H,29,30,31,32);2*4,6,8,11-12,14,16-19,22H,3,5,7,9-10,13,15H2,1-2H3,(H,28,29,30,31);2,5,7,9,11,13,15-18,22,27H,3-4,6,8,10,12,14H2,1H3,(H,28,29,30,31)
InChIKeyKSTXQWPNPRFNAH-UHFFFAOYSA-N
XLogP31.65
TPSA563.34 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms211
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002889.65
LogP ≤ 531.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Analyze 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one?
The IUPAC name of 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one (CID 159230007) is 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one is CC(C)(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.CC(C)(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3ccco3)c12.CC(CC(=O)N1CCCC2C(c3nn[nH]n3)CCCC21)c1cn(C)c2cccc(-c3cccs3)c12.
What is the InChIKey of 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one?
The InChIKey is KSTXQWPNPRFNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31FN6O2.2C27H32N6O2.C27H32N6OS.C26H30N6OS/c1-27(2,19-15-29-20-9-3-7-18(25(19)20)22-11-12-23(28)36-22)14-24(35)34-13-5-8-16-17(6-4-10-21(16)34)26-30-32-33-31-26;1-16(20-15-33(2)22-10-4-7-19(26(20)22)23-11-12-24(28)36-23)14-25(35)34-13-5-8-17-18(6-3-9-21(17)34)27-29-31-32-30-27;1-27(2,20-16-28-21-10-3-8-19(25(20)21)23-12-6-14-35-23)15-24(34)33-13-5-9-17-18(7-4-11-22(17)33)26-29-31-32-30-26;2*1-17(21-16-32(2)23-11-4-8-20(26(21)23)24-12-6-14-35-24)15-25(34)33-13-5-9-18-19(7-3-10-22(18)33)27-28-30-31-29-27;1-16(20-15-27-21-9-2-7-19(25(20)21)23-11-5-13-34-23)14-24(33)32-12-4-8-17-18(6-3-10-22(17)32)26-28-30-31-29-26/h3,7,9,11-12,15-17,21,29H,4-6,8,10,13-14H2,1-2H3,(H,30,31,32,33);4,7,10-12,15-18,21H,3,5-6,8-9,13-14H2,1-2H3,(H,29,30,31,32);3,6,8,10,12,14,16-18,22,28H,4-5,7,9,11,13,15H2,1-2H3,(H,29,30,31,32);2*4,6,8,11-12,14,16-19,22H,3,5,7,9-10,13,15H2,1-2H3,(H,28,29,30,31);2,5,7,9,11,13,15-18,22,27H,3-4,6,8,10,12,14H2,1H3,(H,28,29,30,31).
What are the key properties of 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one?
3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one has a molecular weight of 2889.65 g/mol, XLogP of 31.65, 30 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(5-fluorofuran-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1H-indol-3-yl]-3-methyl-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-[4-(furan-2-yl)-1-methylindol-3-yl]-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;3-(1-methyl-4-thiophen-2-ylindol-3-yl)-1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-1-one;1-[5-(2H-tetrazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 159230007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).