2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride

C23H34Cl3NO2 — CID 167618327

IUPAC2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCN(C)C)c(Cl)c(Cl)c2C1=O.Cl
InChIInChI=1S/C23H33Cl2NO2.ClH/c1-4-5-11-23(17-9-6-7-10-17)15-16-14-18(28-13-8-12-26(2)3)20(24)21(25)19(16)22(23)27;/h14,17H,4-13,15H2,1-3H3;1H
InChIKeyCIRTVUAXGBAXLU-UHFFFAOYSA-N
MW462.89 g/mol
LogP6.85
Rot. Bonds9

About 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride

2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride (PubChem CID 167618327) has the molecular formula C23H34Cl3NO2 and a molecular weight of 462.89 g/mol. Its IUPAC name is 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride.

Molecular Properties

Compound Name2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride
PubChem CID167618327
Molecular FormulaC23H34Cl3NO2
Molecular Weight462.89 g/mol
Exact Mass461.17
IUPAC Name2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCN(C)C)c(Cl)c(Cl)c2C1=O.Cl
InChIInChI=1S/C23H33Cl2NO2.ClH/c1-4-5-11-23(17-9-6-7-10-17)15-16-14-18(28-13-8-12-26(2)3)20(24)21(25)19(16)22(23)27;/h14,17H,4-13,15H2,1-3H3;1H
InChIKeyCIRTVUAXGBAXLU-UHFFFAOYSA-N
XLogP6.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride with MolForge

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Related Compounds

8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
CID 155741408
6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
CID 155391255
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
CID 155412246
4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile
CID 69251918
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal
CID 155741407
4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid
CID 90775773
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
CID 14302201
sodium;3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]propane-1-sulfonic acid;hydride
CID 173401593
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione
CID 54325978
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid
CID 11649618

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride?
The IUPAC name of 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride (CID 167618327) is 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride.
What is the SMILES notation for 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride?
The canonical SMILES for 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride is CCCCC1(C2CCCC2)Cc2cc(OCCCN(C)C)c(Cl)c(Cl)c2C1=O.Cl.
What is the InChIKey of 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride?
The InChIKey is CIRTVUAXGBAXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2NO2.ClH/c1-4-5-11-23(17-9-6-7-10-17)15-16-14-18(28-13-8-12-26(2)3)20(24)21(25)19(16)22(23)27;/h14,17H,4-13,15H2,1-3H3;1H.
What are the key properties of 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride?
2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride has a molecular weight of 462.89 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride is sourced from PubChem (CID 167618327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).