6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one

C27H25Cl2NO2S — CID 11663312

IUPAC6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
SMILESO=C1c2c(cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c2Cl)CC1C1CCCC1
InChIInChI=1S/C27H25Cl2NO2S/c28-25-23(14-20-13-22(19-6-1-2-7-19)27(31)24(20)26(25)29)32-15-17-4-3-5-18(12-17)16-33-21-8-10-30-11-9-21/h3-5,8-12,14,19,22H,1-2,6-7,13,15-16H2
InChIKeyXMYHKZONDUFBIM-UHFFFAOYSA-N
MW498.48 g/mol
LogP7.80
Rot. Bonds7

About 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one

6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one (PubChem CID 11663312) has the molecular formula C27H25Cl2NO2S and a molecular weight of 498.48 g/mol. Its IUPAC name is 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
PubChem CID11663312
Molecular FormulaC27H25Cl2NO2S
Molecular Weight498.48 g/mol
Exact Mass497.10
IUPAC Name6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
SMILESO=C1c2c(cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c2Cl)CC1C1CCCC1
InChIInChI=1S/C27H25Cl2NO2S/c28-25-23(14-20-13-22(19-6-1-2-7-19)27(31)24(20)26(25)29)32-15-17-4-3-5-18(12-17)16-33-21-8-10-30-11-9-21/h3-5,8-12,14,19,22H,1-2,6-7,13,15-16H2
InChIKeyXMYHKZONDUFBIM-UHFFFAOYSA-N
XLogP7.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one (CID 11663312) is 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one is O=C1c2c(cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c2Cl)CC1C1CCCC1.
What is the InChIKey of 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The InChIKey is XMYHKZONDUFBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO2S/c28-25-23(14-20-13-22(19-6-1-2-7-19)27(31)24(20)26(25)29)32-15-17-4-3-5-18(12-17)16-33-21-8-10-30-11-9-21/h3-5,8-12,14,19,22H,1-2,6-7,13,15-16H2.
What are the key properties of 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one has a molecular weight of 498.48 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-cyclopentyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 11663312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).