1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-benzyl-5,6-dimethoxy-2-(piperidin-1-ylmethyl)-3H-inden-1-one;hydrochloride

2.1.2 InChI

InChI=1S/C24H29NO3.ClH/c1-27-21-13-19-16-24(15-18-9-5-3-6-10-18,17-25-11-7-4-8-12-25)23(26)20(19)14-22(21)28-2;/h3,5-6,9-10,13-14H,4,7-8,11-12,15-17H2,1-2H3;1H

2.1.3 InChI Key

PEIFSYDJYNWCLE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C(=C1)CC(C2=O)(CC3=CC=CC=C3)CN4CCCCC4)OC.Cl

2.2 Create Date

2017-09-13

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₀ClNO₃
Molecular Weight	416.0 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	415.1914215 g/mol
Monoisotopic Mass	415.1914215 g/mol
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	526
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4-[(5,6-Dimethoxy-1-indanon-2-yl)methyl]piperidine

4-[(5,6-Dimethoxy-1-indanon-2-yl)methyl]piperidine

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