1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one

C26H29FN2O — CID 141371411

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1c[nH]c2cccc(F)c12)N1CCCC2CCCCC21
InChIInChI=1S/C26H29FN2O/c27-22-12-6-13-23-26(22)21(17-28-23)20(18-8-2-1-3-9-18)16-25(30)29-15-7-11-19-10-4-5-14-24(19)29/h1-3,6,8-9,12-13,17,19-20,24,28H,4-5,7,10-11,14-16H2
InChIKeyWCQRKWFCSQLQET-UHFFFAOYSA-N
MW404.53 g/mol
LogP6.01
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one (PubChem CID 141371411) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
PubChem CID141371411
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1c[nH]c2cccc(F)c12)N1CCCC2CCCCC21
InChIInChI=1S/C26H29FN2O/c27-22-12-6-13-23-26(22)21(17-28-23)20(18-8-2-1-3-9-18)16-25(30)29-15-7-11-19-10-4-5-14-24(19)29/h1-3,6,8-9,12-13,17,19-20,24,28H,4-5,7,10-11,14-16H2
InChIKeyWCQRKWFCSQLQET-UHFFFAOYSA-N
XLogP6.01
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
CID 129113529
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one
CID 123327028
3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid
CID 129115091
1-[3-(4-fluorophenyl)-3-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
CID 71730475
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone
CID 43628136
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938
benzyl (2R)-2-(4-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 166943797
1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78916994
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 51534256
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-4-phenylbutan-1-one
CID 65320455

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-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one (CID 141371411) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one is O=C(CC(c1ccccc1)c1c[nH]c2cccc(F)c12)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one?
The InChIKey is WCQRKWFCSQLQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c27-22-12-6-13-23-26(22)21(17-28-23)20(18-8-2-1-3-9-18)16-25(30)29-15-7-11-19-10-4-5-14-24(19)29/h1-3,6,8-9,12-13,17,19-20,24,28H,4-5,7,10-11,14-16H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one has a molecular weight of 404.53 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 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-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 141371411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).