1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one

C21H19NO4S — CID 60599771

IUPAC1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one
SMILESCS(=O)(=O)c1ccc(OCCCN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C21H19NO4S/c1-27(24,25)17-11-9-16(10-12-17)26-14-4-13-22-19-8-3-6-15-5-2-7-18(20(15)19)21(22)23/h2-3,5-12H,4,13-14H2,1H3
InChIKeyVQDQJCWHRLQZCX-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.67
Rot. Bonds6

About 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one

1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one (PubChem CID 60599771) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one
PubChem CID60599771
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one
SMILESCS(=O)(=O)c1ccc(OCCCN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C21H19NO4S/c1-27(24,25)17-11-9-16(10-12-17)26-14-4-13-22-19-8-3-6-15-5-2-7-18(20(15)19)21(22)23/h2-3,5-12H,4,13-14H2,1H3
InChIKeyVQDQJCWHRLQZCX-UHFFFAOYSA-N
XLogP3.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]benzo[cd]indol-2-one
CID 7894088
1-[2-(4-chlorophenoxy)ethyl]benzo[cd]indol-2-one
CID 112788739
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
N-[1-(4-methoxyphenoxy)propan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132665568
1-(3-methylbutyl)benzo[cd]indol-2-one
CID 18758112
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
1-[2-(2-aminoethoxy)ethyl]benzo[cd]indol-2-one
CID 103482297
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
3-(2-oxobenzo[cd]indol-1-yl)propanal
CID 63039828

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one (CID 60599771) is 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one is CS(=O)(=O)c1ccc(OCCCN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one?
The InChIKey is VQDQJCWHRLQZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-27(24,25)17-11-9-16(10-12-17)26-14-4-13-22-19-8-3-6-15-5-2-7-18(20(15)19)21(22)23/h2-3,5-12H,4,13-14H2,1H3.
What are the key properties of 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one?
1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one has a molecular weight of 381.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylsulfonylphenoxy)propyl]benzo[cd]indol-2-one is sourced from PubChem (CID 60599771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).