methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate

C21H21NO4S — CID 15338578

IUPACmethyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
SMILESCOC(=O)CC1CCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc1c23
InChIInChI=1S/C21H21NO4S/c1-14-6-10-17(11-7-14)27(24,25)22-13-16-9-8-15(12-20(23)26-2)18-4-3-5-19(22)21(16)18/h3-7,10-11,13,15H,8-9,12H2,1-2H3
InChIKeyLEVNQQLPCFYNKR-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.78
Rot. Bonds4

About methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate (PubChem CID 15338578) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
PubChem CID15338578
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
SMILESCOC(=O)CC1CCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc1c23
InChIInChI=1S/C21H21NO4S/c1-14-6-10-17(11-7-14)27(24,25)22-13-16-9-8-15(12-20(23)26-2)18-4-3-5-19(22)21(16)18/h3-7,10-11,13,15H,8-9,12H2,1-2H3
InChIKeyLEVNQQLPCFYNKR-UHFFFAOYSA-N
XLogP3.78
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-4,5-dihydro-3H-benzo[cd]indol-5-ol
CID 21258568
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate
CID 11047528
tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate
CID 10815070
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 25146296
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590848
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
methyl 2-(4-bromo-2,3-dihydro-1H-inden-1-yl)acetate
CID 131278593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate (CID 15338578) is methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate is COC(=O)CC1CCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc1c23.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate?
The InChIKey is LEVNQQLPCFYNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-14-6-10-17(11-7-14)27(24,25)22-13-16-9-8-15(12-20(23)26-2)18-4-3-5-19(22)21(16)18/h3-7,10-11,13,15H,8-9,12H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate has a molecular weight of 383.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate is sourced from PubChem (CID 15338578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).