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

C22H33ClN2O2 — CID 119341886

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C22H32N2O2.ClH/c25-22(21-15-18-10-4-5-11-20(18)23-21)24-13-12-19(16-24)26-14-6-9-17-7-2-1-3-8-17;/h1-3,7-8,18-21,23H,4-6,9-16H2;1H
InChIKeyZDJWOAQOSXKLEE-UHFFFAOYSA-N
MW392.97 g/mol
LogP3.58
Rot. Bonds6

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119341886) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119341886
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C22H32N2O2.ClH/c25-22(21-15-18-10-4-5-11-20(18)23-21)24-13-12-19(16-24)26-14-6-9-17-7-2-1-3-8-17;/h1-3,7-8,18-21,23H,4-6,9-16H2;1H
InChIKeyZDJWOAQOSXKLEE-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-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-phenylethoxy)piperidin-1-yl]methanone
CID 119299187
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977041
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290317
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone
CID 119896610
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82015371
[(2R)-4-methylmorpholin-2-yl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 96561473
(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119295776
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119312935
2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 97015364
furan-3-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71976252

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride (CID 119341886) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride is Cl.O=C(C1CC2CCCCC2N1)N1CCC(OCCCc2ccccc2)C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is ZDJWOAQOSXKLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.ClH/c25-22(21-15-18-10-4-5-11-20(18)23-21)24-13-12-19(16-24)26-14-6-9-17-7-2-1-3-8-17;/h1-3,7-8,18-21,23H,4-6,9-16H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 392.97 g/mol, XLogP of 3.58, 6 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-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119341886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).