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

C22H32N2O2 — CID 119299187

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCC(OCCc2ccccc2)CC1
InChIInChI=1S/C22H32N2O2/c25-22(21-16-18-8-4-5-9-20(18)23-21)24-13-10-19(11-14-24)26-15-12-17-6-2-1-3-7-17/h1-3,6-7,18-21,23H,4-5,8-16H2
InChIKeyZLHXPDVUMSZMDU-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.16
Rot. Bonds5

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone (PubChem CID 119299187) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone
PubChem CID119299187
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCC(OCCc2ccccc2)CC1
InChIInChI=1S/C22H32N2O2/c25-22(21-16-18-8-4-5-9-20(18)23-21)24-13-10-19(11-14-24)26-15-12-17-6-2-1-3-7-17/h1-3,6-7,18-21,23H,4-5,8-16H2
InChIKeyZLHXPDVUMSZMDU-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341886
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82015371
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290317
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-phenylethoxy)piperidin-1-yl]methanone
CID 125154106
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(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone
CID 119896610
N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119295776
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-phenylethoxy)piperidin-1-yl]ethanone;hydrochloride
CID 119741416
1-methyl-4-[4-(2-phenylethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 75462351
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119296565

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone (CID 119299187) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone is O=C(C1CC2CCCCC2N1)N1CCC(OCCc2ccccc2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone?
The InChIKey is ZLHXPDVUMSZMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c25-22(21-16-18-8-4-5-9-20(18)23-21)24-13-10-19(11-14-24)26-15-12-17-6-2-1-3-7-17/h1-3,6-7,18-21,23H,4-5,8-16H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-phenylethoxy)piperidin-1-yl]methanone has a molecular weight of 356.51 g/mol, XLogP of 3.16, 5 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-phenylethoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 119299187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).