2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one

C30H33NO2S — CID 11662837

IUPAC2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one
SMILESCc1c(OCc2cccc(CSc3ccncc3)c2)cc2c(c1C)C(=O)C(C)(C1CCCC1)C2
InChIInChI=1S/C30H33NO2S/c1-20-21(2)28-24(17-30(3,29(28)32)25-9-4-5-10-25)16-27(20)33-18-22-7-6-8-23(15-22)19-34-26-11-13-31-14-12-26/h6-8,11-16,25H,4-5,9-10,17-19H2,1-3H3
InChIKeyFERQIFHLFRZDPI-UHFFFAOYSA-N
MW471.67 g/mol
LogP7.51
Rot. Bonds7

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

2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one (PubChem CID 11662837) has the molecular formula C30H33NO2S and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one.

Molecular Properties

Compound Name2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one
PubChem CID11662837
Molecular FormulaC30H33NO2S
Molecular Weight471.67 g/mol
Exact Mass471.22
IUPAC Name2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one
SMILESCc1c(OCc2cccc(CSc3ccncc3)c2)cc2c(c1C)C(=O)C(C)(C1CCCC1)C2
InChIInChI=1S/C30H33NO2S/c1-20-21(2)28-24(17-30(3,29(28)32)25-9-4-5-10-25)16-27(20)33-18-22-7-6-8-23(15-22)19-34-26-11-13-31-14-12-26/h6-8,11-16,25H,4-5,9-10,17-19H2,1-3H3
InChIKeyFERQIFHLFRZDPI-UHFFFAOYSA-N
XLogP7.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-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
2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid
CID 11649618
4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal
CID 87814690
N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine
CID 88839053
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
2-[[3-[(2-methoxyphenoxy)methyl]phenyl]methyl]cyclohexan-1-amine
CID 82185949
2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol
CID 173165505
1-cyclohexyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3309991
ethyl 2-[[(5R)-5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetate
CID 135673916
5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione
CID 146263059
(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
CID 137409998
(3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
CID 146608753

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one?
The IUPAC name of 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one (CID 11662837) is 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one.
What is the SMILES notation for 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one?
The canonical SMILES for 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one is Cc1c(OCc2cccc(CSc3ccncc3)c2)cc2c(c1C)C(=O)C(C)(C1CCCC1)C2.
What is the InChIKey of 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one?
The InChIKey is FERQIFHLFRZDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2S/c1-20-21(2)28-24(17-30(3,29(28)32)25-9-4-5-10-25)16-27(20)33-18-22-7-6-8-23(15-22)19-34-26-11-13-31-14-12-26/h6-8,11-16,25H,4-5,9-10,17-19H2,1-3H3.
What are the key properties of 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one?
2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one has a molecular weight of 471.67 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one is sourced from PubChem (CID 11662837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).