2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride

C20H27ClF2N2O2 — CID 119296565

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H26F2N2O2.ClH/c21-14-5-6-19(16(22)12-14)26-15-7-9-24(10-8-15)20(25)18-11-13-3-1-2-4-17(13)23-18;/h5-6,12-13,15,17-18,23H,1-4,7-11H2;1H
InChIKeyMDQCYNZLFOFLMG-UHFFFAOYSA-N
MW400.90 g/mol
LogP3.68
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119296565) has the molecular formula C20H27ClF2N2O2 and a molecular weight of 400.90 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
PubChem CID119296565
Molecular FormulaC20H27ClF2N2O2
Molecular Weight400.90 g/mol
Exact Mass400.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H26F2N2O2.ClH/c21-14-5-6-19(16(22)12-14)26-15-7-9-24(10-8-15)20(25)18-11-13-3-1-2-4-17(13)23-18;/h5-6,12-13,15,17-18,23H,1-4,7-11H2;1H
InChIKeyMDQCYNZLFOFLMG-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 119316312
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124698879
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119312935
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119334475
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119307949
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119316395
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride
CID 119310101
2-amino-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120986431
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 119289725
(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride (CID 119296565) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride is Cl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is MDQCYNZLFOFLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O2.ClH/c21-14-5-6-19(16(22)12-14)26-15-7-9-24(10-8-15)20(25)18-11-13-3-1-2-4-17(13)23-18;/h5-6,12-13,15,17-18,23H,1-4,7-11H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 400.90 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119296565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).