bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one

C131H175F3N12O6 — CID 160578814

IUPACbis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one
SMILESCC(C)C(CC(=O)N1CCCC2(C)CCCCC12)c1c[nH]c2cccc(F)c12.CC(C)C(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12
InChIInChI=1S/C24H33FN2O.C23H32N2O.2C21H27FN2O.2C21H28N2O/c1-16(2)17(18-15-26-20-9-6-8-19(25)23(18)20)14-22(28)27-13-7-12-24(3)11-5-4-10-21(24)27;1-16(2)19(20-15-24-21-11-5-4-10-18(20)21)14-23(26)25-13-7-9-17-8-3-6-12-22(17)25;2*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;2*1-15(18-14-22-19-10-4-3-9-17(18)19)13-21(24)23-12-6-8-16-7-2-5-11-20(16)23/h6,8-9,15-17,21,26H,4-5,7,10-14H2,1-3H3;4-5,10-11,15-17,19,22,24H,3,6-9,12-14H2,1-2H3;2*4,8-9,13-15,19,23H,2-3,5-7,10-12H2,1H3;2*3-4,9-10,14-16,20,22H,2,5-8,11-13H2,1H3
InChIKeyRBMSMVJWIZDVAD-UHFFFAOYSA-N
MW2070.91 g/mol
LogP31.14
Rot. Bonds20

About bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one

bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one (PubChem CID 160578814) has the molecular formula C131H175F3N12O6 and a molecular weight of 2070.91 g/mol. Its IUPAC name is bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Namebis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one
PubChem CID160578814
Molecular FormulaC131H175F3N12O6
Molecular Weight2070.91 g/mol
Exact Mass2069.37
IUPAC Namebis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one
SMILESCC(C)C(CC(=O)N1CCCC2(C)CCCCC12)c1c[nH]c2cccc(F)c12.CC(C)C(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12
InChIInChI=1S/C24H33FN2O.C23H32N2O.2C21H27FN2O.2C21H28N2O/c1-16(2)17(18-15-26-20-9-6-8-19(25)23(18)20)14-22(28)27-13-7-12-24(3)11-5-4-10-21(24)27;1-16(2)19(20-15-24-21-11-5-4-10-18(20)21)14-23(26)25-13-7-9-17-8-3-6-12-22(17)25;2*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;2*1-15(18-14-22-19-10-4-3-9-17(18)19)13-21(24)23-12-6-8-16-7-2-5-11-20(16)23/h6,8-9,15-17,21,26H,4-5,7,10-14H2,1-3H3;4-5,10-11,15-17,19,22,24H,3,6-9,12-14H2,1-2H3;2*4,8-9,13-15,19,23H,2-3,5-7,10-12H2,1H3;2*3-4,9-10,14-16,20,22H,2,5-8,11-13H2,1H3
InChIKeyRBMSMVJWIZDVAD-UHFFFAOYSA-N
XLogP31.14
TPSA216.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002070.91
LogP ≤ 531.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one with MolForge

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1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-quinolin-6-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
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Frequently Asked Questions

What is the IUPAC name of bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one?
The IUPAC name of bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one (CID 160578814) is bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one.
What is the SMILES notation for bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one?
The canonical SMILES for bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one is CC(C)C(CC(=O)N1CCCC2(C)CCCCC12)c1c[nH]c2cccc(F)c12.CC(C)C(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2ccccc12.
What is the InChIKey of bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one?
The InChIKey is RBMSMVJWIZDVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O.C23H32N2O.2C21H27FN2O.2C21H28N2O/c1-16(2)17(18-15-26-20-9-6-8-19(25)23(18)20)14-22(28)27-13-7-12-24(3)11-5-4-10-21(24)27;1-16(2)19(20-15-24-21-11-5-4-10-18(20)21)14-23(26)25-13-7-9-17-8-3-6-12-22(17)25;2*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;2*1-15(18-14-22-19-10-4-3-9-17(18)19)13-21(24)23-12-6-8-16-7-2-5-11-20(16)23/h6,8-9,15-17,21,26H,4-5,7,10-14H2,1-3H3;4-5,10-11,15-17,19,22,24H,3,6-9,12-14H2,1-2H3;2*4,8-9,13-15,19,23H,2-3,5-7,10-12H2,1H3;2*3-4,9-10,14-16,20,22H,2,5-8,11-13H2,1H3.
What are the key properties of bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one?
bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one has a molecular weight of 2070.91 g/mol, XLogP of 31.14, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);bis(1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)butan-1-one);1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-4-methylpentan-1-one;1-(4a-methyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one is sourced from PubChem (CID 160578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).