1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one

C21H32O3S — CID 58145233

IUPAC1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCc1c(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc2c1CCC2C
InChIInChI=1S/C21H32O3S/c1-15(2)25(23,24)13-7-5-6-8-19(22)14-18-10-12-20-16(3)9-11-21(20)17(18)4/h10,12,15-16H,5-9,11,13-14H2,1-4H3
InChIKeyLBYRABFKFWIISS-UHFFFAOYSA-N
MW364.55 g/mol
LogP4.54
Rot. Bonds9

About 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one

1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145233) has the molecular formula C21H32O3S and a molecular weight of 364.55 g/mol. Its IUPAC name is 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145233
Molecular FormulaC21H32O3S
Molecular Weight364.55 g/mol
Exact Mass364.21
IUPAC Name1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCc1c(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc2c1CCC2C
InChIInChI=1S/C21H32O3S/c1-15(2)25(23,24)13-7-5-6-8-19(22)14-18-10-12-20-16(3)9-11-21(20)17(18)4/h10,12,15-16H,5-9,11,13-14H2,1-4H3
InChIKeyLBYRABFKFWIISS-UHFFFAOYSA-N
XLogP4.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
CID 58145118
1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144332
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58144094
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145507
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143839
1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144729
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one
CID 58145050

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one (CID 58145233) is 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one is Cc1c(CC(=O)CCCCCS(=O)(=O)C(C)C)ccc2c1CCC2C.
What is the InChIKey of 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is LBYRABFKFWIISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3S/c1-15(2)25(23,24)13-7-5-6-8-19(22)14-18-10-12-20-16(3)9-11-21(20)17(18)4/h10,12,15-16H,5-9,11,13-14H2,1-4H3.
What are the key properties of 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one?
1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 364.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).