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

C25H23Cl2NO2S — CID 11213605

IUPAC6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
SMILESCCCC1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C25H23Cl2NO2S/c1-2-4-18-12-19-13-21(23(26)24(27)22(19)25(18)29)30-14-16-5-3-6-17(11-16)15-31-20-7-9-28-10-8-20/h3,5-11,13,18H,2,4,12,14-15H2,1H3
InChIKeyBBGQXRGCVLXCQO-UHFFFAOYSA-N
MW472.44 g/mol
LogP7.41
Rot. Bonds8

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

6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one (PubChem CID 11213605) has the molecular formula C25H23Cl2NO2S and a molecular weight of 472.44 g/mol. Its IUPAC name is 6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
PubChem CID11213605
Molecular FormulaC25H23Cl2NO2S
Molecular Weight472.44 g/mol
Exact Mass471.08
IUPAC Name6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
SMILESCCCC1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C25H23Cl2NO2S/c1-2-4-18-12-19-13-21(23(26)24(27)22(19)25(18)29)30-14-16-5-3-6-17(11-16)15-31-20-7-9-28-10-8-20/h3,5-11,13,18H,2,4,12,14-15H2,1H3
InChIKeyBBGQXRGCVLXCQO-UHFFFAOYSA-N
XLogP7.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 57.41
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-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one (CID 11213605) is 6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one is CCCC1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The InChIKey is BBGQXRGCVLXCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO2S/c1-2-4-18-12-19-13-21(23(26)24(27)22(19)25(18)29)30-14-16-5-3-6-17(11-16)15-31-20-7-9-28-10-8-20/h3,5-11,13,18H,2,4,12,14-15H2,1H3.
What are the key properties of 6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one has a molecular weight of 472.44 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 11213605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).