1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate

C139H181Br2N13O15S2 — CID 157137576

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate (PubChem CID 157137576) has the molecular formula C139H181Br2N13O15S2 and a molecular weight of 2497.99 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate
• PubChem CID: 157137576
• Molecular Formula: C139H181Br2N13O15S2
• Molecular Weight: 2497.99 g/mol
• Exact Mass: 2494.16
• IUPAC Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate
• SMILES: CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(Br)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(N3CCC(C(=O)O)CC3)c12.COC(=O)C1CCN(c2cccc3[nH]cc(C(C)CC(=O)N4CCCC5CCCCC54)c23)CC1.COC(=O)C1CCN(c2cccc3c2c(C(C)CC(=O)N2CCCC4CCCCC42)cn3S(=O)(=O)c2ccc(C)cc2)CC1.Cc1ccc(S(=O)(=O)n2cc(C(C)CC(=O)N3CCCC4CCCCC43)c3c(Br)cccc32)cc1
• InChI: InChI=1S/C35H45N3O5S.C28H33BrN2O3S.C28H39N3O3.C27H37N3O3.C21H27BrN2O/c1-24-13-15-28(16-14-24)44(41,42)38-23-29(25(2)22-33(39)37-19-7-9-26-8-4-5-10-30(26)37)34-31(11-6-12-32(34)38)36-20-17-27(18-21-36)35(40)43-3;1-19-12-14-22(15-13-19)35(33,34)31-18-23(28-24(29)9-5-11-26(28)31)20(2)17-27(32)30-16-6-8-21-7-3-4-10-25(21)30;1-19(17-26(32)31-14-6-8-20-7-3-4-10-24(20)31)22-18-29-23-9-5-11-25(27(22)23)30-15-12-21(13-16-30)28(33)34-2;1-18(16-25(31)30-13-5-7-19-6-2-3-9-23(19)30)21-17-28-22-8-4-10-24(26(21)22)29-14-11-20(12-15-29)27(32)33;1-14(16-13-23-18-9-4-8-17(22)21(16)18)12-20(25)24-11-5-7-15-6-2-3-10-19(15)24/h6,11-16,23,25-27,30H,4-5,7-10,17-22H2,1-3H3;5,9,11-15,18,20-21,25H,3-4,6-8,10,16-17H2,1-2H3;5,9,11,18-21,24,29H,3-4,6-8,10,12-17H2,1-2H3;4,8,10,17-20,23,28H,2-3,5-7,9,11-16H2,1H3,(H,32,33);4,8-9,13-15,19,23H,2-3,5-7,10-12H2,1H3
• InChIKey: AJUMKSYHCVIXQZ-UHFFFAOYSA-N
• XLogP: 28.86
• TPSA: 326.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2497.99
LogP ≤ 5	28.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate?

The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate (CID 157137576) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate.

What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate?

The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate is CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(Br)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(N3CCC(C(=O)O)CC3)c12.COC(=O)C1CCN(c2cccc3[nH]cc(C(C)CC(=O)N4CCCC5CCCCC54)c23)CC1.COC(=O)C1CCN(c2cccc3c2c(C(C)CC(=O)N2CCCC4CCCCC42)cn3S(=O)(=O)c2ccc(C)cc2)CC1.Cc1ccc(S(=O)(=O)n2cc(C(C)CC(=O)N3CCCC4CCCCC43)c3c(Br)cccc32)cc1.

What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate?

The InChIKey is AJUMKSYHCVIXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5S.C28H33BrN2O3S.C28H39N3O3.C27H37N3O3.C21H27BrN2O/c1-24-13-15-28(16-14-24)44(41,42)38-23-29(25(2)22-33(39)37-19-7-9-26-8-4-5-10-30(26)37)34-31(11-6-12-32(34)38)36-20-17-27(18-21-36)35(40)43-3;1-19-12-14-22(15-13-19)35(33,34)31-18-23(28-24(29)9-5-11-26(28)31)20(2)17-27(32)30-16-6-8-21-7-3-4-10-25(21)30;1-19(17-26(32)31-14-6-8-20-7-3-4-10-24(20)31)22-18-29-23-9-5-11-25(27(22)23)30-15-12-21(13-16-30)28(33)34-2;1-18(16-25(31)30-13-5-7-19-6-2-3-9-23(19)30)21-17-28-22-8-4-10-24(26(21)22)29-14-11-20(12-15-29)27(32)33;1-14(16-13-23-18-9-4-8-17(22)21(16)18)12-20(25)24-11-5-7-15-6-2-3-10-19(15)24/h6,11-16,23,25-27,30H,4-5,7-10,17-22H2,1-3H3;5,9,11-15,18,20-21,25H,3-4,6-8,10,16-17H2,1-2H3;5,9,11,18-21,24,29H,3-4,6-8,10,12-17H2,1-2H3;4,8,10,17-20,23,28H,2-3,5-7,9,11-16H2,1H3,(H,32,33);4,8-9,13-15,19,23H,2-3,5-7,10-12H2,1H3.

What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate?

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate has a molecular weight of 2497.99 g/mol, XLogP of 28.86, 25 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-bromo-1H-indol-3-yl)butan-1-one;1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]butan-1-one;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylate;methyl 1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylindol-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 157137576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).