dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate

C21H21NO7S — CID 54029748

IUPACdimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO7S/c1-14(23)11-15-9-10-18-16(12-15)13-21(19(24)28-2,20(25)29-3)22(18)30(26,27)17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3
InChIKeyLESUPFJQGCVDCZ-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.65
Rot. Bonds6

About dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate

dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (PubChem CID 54029748) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
PubChem CID54029748
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Namedimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO7S/c1-14(23)11-15-9-10-18-16(12-15)13-21(19(24)28-2,20(25)29-3)22(18)30(26,27)17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3
InChIKeyLESUPFJQGCVDCZ-UHFFFAOYSA-N
XLogP1.65
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate
CID 141273054
Ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 45379986
Ethyl (2R,3R)-1-tosyl-3-vinylindoline-2-carboxylate
CID 77906508
Ethyl (2R,3R)-5-methyl-1-tosyl-3-vinylindoline-2-carboxylate
CID 77906528
ethyl (11aR)-5,5-dioxo-11H-indolo[1,2-b][1,2]benzothiazole-11a-carboxylate
CID 168335778
Methyl 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 16202181
dimethyl 1-benzoyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
CID 53841202
dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
CID 54012079
dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
CID 54022495
dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate
CID 54070897
dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
CID 54136888
dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate
CID 54289370

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (CID 54029748) is dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The InChIKey is LESUPFJQGCVDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-14(23)11-15-9-10-18-16(12-15)13-21(19(24)28-2,20(25)29-3)22(18)30(26,27)17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3.
What are the key properties of dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate has a molecular weight of 431.47 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(benzenesulfonyl)-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 54029748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).