6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one

C21H23Cl2NO2 — CID 141139543

IUPAC6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one
SMILESCC1(C2CCCC2)CC2CC(OCc3cccnc3)=C(Cl)C(Cl)=C2C1=O
InChIInChI=1S/C21H23Cl2NO2/c1-21(15-6-2-3-7-15)10-14-9-16(18(22)19(23)17(14)20(21)25)26-12-13-5-4-8-24-11-13/h4-5,8,11,14-15H,2-3,6-7,9-10,12H2,1H3
InChIKeyFKLLVKJCHPTNRG-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.73
Rot. Bonds4

About 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one

6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one (PubChem CID 141139543) has the molecular formula C21H23Cl2NO2 and a molecular weight of 392.33 g/mol. Its IUPAC name is 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one.

Molecular Properties

Compound Name6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one
PubChem CID141139543
Molecular FormulaC21H23Cl2NO2
Molecular Weight392.33 g/mol
Exact Mass391.11
IUPAC Name6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one
SMILESCC1(C2CCCC2)CC2CC(OCc3cccnc3)=C(Cl)C(Cl)=C2C1=O
InChIInChI=1S/C21H23Cl2NO2/c1-21(15-6-2-3-7-15)10-14-9-16(18(22)19(23)17(14)20(21)25)26-12-13-5-4-8-24-11-13/h4-5,8,11,14-15H,2-3,6-7,9-10,12H2,1H3
InChIKeyFKLLVKJCHPTNRG-UHFFFAOYSA-N
XLogP5.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one with MolForge

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Related Compounds

6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3H-inden-1-one
CID 11639690
N-[(5S)-5-methyl-2-(pyridin-3-ylmethoxy)cyclohexen-1-yl]acetamide
CID 142096015
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
CID 58762330
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
(3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one
CID 99839308
3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-hydroxypiperidin-2-one
CID 155937771
[3-methyl-1-(pyridin-3-ylmethoxy)cyclohexyl]methanamine
CID 65052254
3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine
CID 112828338
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617
trimethyl(pyridin-3-ylmethoxy)silane
CID 11063032
methyl-methylidene-(pyridin-3-ylmethoxy)-λ4-sulfane
CID 123636618

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one?
The IUPAC name of 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one (CID 141139543) is 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one.
What is the SMILES notation for 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one?
The canonical SMILES for 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one is CC1(C2CCCC2)CC2CC(OCc3cccnc3)=C(Cl)C(Cl)=C2C1=O.
What is the InChIKey of 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one?
The InChIKey is FKLLVKJCHPTNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO2/c1-21(15-6-2-3-7-15)10-14-9-16(18(22)19(23)17(14)20(21)25)26-12-13-5-4-8-24-11-13/h4-5,8,11,14-15H,2-3,6-7,9-10,12H2,1H3.
What are the key properties of 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one?
6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one has a molecular weight of 392.33 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3a,4-dihydro-3H-inden-1-one is sourced from PubChem (CID 141139543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).