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

C21H32O3S — CID 58144332

IUPAC1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc2c1C(C)CC2
InChIInChI=1S/C21H32O3S/c1-15(2)25(23,24)11-7-5-6-8-20(22)14-18-12-17(4)21-16(3)9-10-19(21)13-18/h12-13,15-16H,5-11,14H2,1-4H3
InChIKeyZVCYKGKNRSXORW-UHFFFAOYSA-N
MW364.55 g/mol
LogP4.54
Rot. Bonds9

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

1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58144332) has the molecular formula C21H32O3S and a molecular weight of 364.55 g/mol. Its IUPAC name is 1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58144332
Molecular FormulaC21H32O3S
Molecular Weight364.55 g/mol
Exact Mass364.21
IUPAC Name1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc2c1C(C)CC2
InChIInChI=1S/C21H32O3S/c1-15(2)25(23,24)11-7-5-6-8-20(22)14-18-12-17(4)21-16(3)9-10-19(21)13-18/h12-13,15-16H,5-11,14H2,1-4H3
InChIKeyZVCYKGKNRSXORW-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

1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145233
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
1-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(1,2-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one;1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one;1-[2,3-dimethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-(3-methylbutanoyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-methyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one;1-[2-methyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[3-methyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 161252457
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145507
1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144729
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145511
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-1,7-dimethyl-2,3-dihydro-1H-indene
CID 158116579

Frequently Asked Questions

What is the IUPAC name of 1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one (CID 58144332) is 1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one is Cc1cc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc2c1C(C)CC2.
What is the InChIKey of 1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is ZVCYKGKNRSXORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3S/c1-15(2)25(23,24)11-7-5-6-8-20(22)14-18-12-17(4)21-16(3)9-10-19(21)13-18/h12-13,15-16H,5-11,14H2,1-4H3.
What are the key properties of 1-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one?
1-(1,7-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-(1,7-dimethyl-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58144332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).