2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride

C20H29ClN2O2 — CID 119290317

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C20H28N2O2.ClH/c23-20(19-14-15-6-4-5-9-18(15)21-19)22-12-10-17(11-13-22)24-16-7-2-1-3-8-16;/h1-3,7-8,15,17-19,21H,4-6,9-14H2;1H
InChIKeyKJBKJRXCOFZOAX-UHFFFAOYSA-N
MW364.92 g/mol
LogP3.40
Rot. Bonds3

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride (PubChem CID 119290317) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
PubChem CID119290317
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C20H28N2O2.ClH/c23-20(19-14-15-6-4-5-9-18(15)21-19)22-12-10-17(11-13-22)24-16-7-2-1-3-8-16;/h1-3,7-8,15,17-19,21H,4-6,9-14H2;1H
InChIKeyKJBKJRXCOFZOAX-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 53.40
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-[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-phenylethoxy)piperidin-1-yl]methanone
CID 119299187
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-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119296565
(4-phenoxypiperidin-1-yl)-piperidin-2-ylmethanone
CID 60859991
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(piperidin-1-yl)methanone
CID 24693158
(4-hydroxypyrrolidin-2-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 60858034
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119307949
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119306890
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 119281947
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830399

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride (CID 119290317) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride is Cl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride?
The InChIKey is KJBKJRXCOFZOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.ClH/c23-20(19-14-15-6-4-5-9-18(15)21-19)22-12-10-17(11-13-22)24-16-7-2-1-3-8-16;/h1-3,7-8,15,17-19,21H,4-6,9-14H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride has a molecular weight of 364.92 g/mol, XLogP of 3.40, 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-phenoxypiperidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119290317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).