dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate

C21H17NO7S — CID 15274941

IUPACdimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccccc2C(=O)c2c1n(S(C)(=O)=O)c1ccccc21
InChIInChI=1S/C21H17NO7S/c1-28-19(24)21(20(25)29-2)14-10-6-4-8-12(14)17(23)16-13-9-5-7-11-15(13)22(18(16)21)30(3,26)27/h4-11H,1-3H3
InChIKeyYAYYSJWAMCHPHD-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.63
Rot. Bonds3

About dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate

dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate (PubChem CID 15274941) has the molecular formula C21H17NO7S and a molecular weight of 427.43 g/mol. Its IUPAC name is dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
PubChem CID15274941
Molecular FormulaC21H17NO7S
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Namedimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccccc2C(=O)c2c1n(S(C)(=O)=O)c1ccccc21
InChIInChI=1S/C21H17NO7S/c1-28-19(24)21(20(25)29-2)14-10-6-4-8-12(14)17(23)16-13-9-5-7-11-15(13)22(18(16)21)30(3,26)27/h4-11H,1-3H3
InChIKeyYAYYSJWAMCHPHD-UHFFFAOYSA-N
XLogP1.63
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
CID 15274945
8-methoxy-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 66835268
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CID 164522246
methyl 1-methylsulfonylindole-2-carboxylate
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dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
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CID 118447336
3-hydroxy-1-methylsulfonylindole-2-carboxamide
CID 133058196
dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate
CID 126715852
methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate
CID 7053675
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
1-carbazol-9-ylethanone;ethane
CID 142183368
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate?
The IUPAC name of dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate (CID 15274941) is dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate?
The canonical SMILES for dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)c2ccccc2C(=O)c2c1n(S(C)(=O)=O)c1ccccc21.
What is the InChIKey of dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate?
The InChIKey is YAYYSJWAMCHPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7S/c1-28-19(24)21(20(25)29-2)14-10-6-4-8-12(14)17(23)16-13-9-5-7-11-15(13)22(18(16)21)30(3,26)27/h4-11H,1-3H3.
What are the key properties of dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate?
dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate has a molecular weight of 427.43 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate is sourced from PubChem (CID 15274941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).