dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate

C21H16ClNO7S — CID 15274945

IUPACdimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2cc(Cl)ccc2C(=O)c2c1n(S(C)(=O)=O)c1ccccc21
InChIInChI=1S/C21H16ClNO7S/c1-29-19(25)21(20(26)30-2)14-10-11(22)8-9-12(14)17(24)16-13-6-4-5-7-15(13)23(18(16)21)31(3,27)28/h4-10H,1-3H3
InChIKeyNXHPPKWQNMLVRZ-UHFFFAOYSA-N
MW461.88 g/mol
LogP2.28
Rot. Bonds3

About dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate

dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate (PubChem CID 15274945) has the molecular formula C21H16ClNO7S and a molecular weight of 461.88 g/mol. Its IUPAC name is dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
PubChem CID15274945
Molecular FormulaC21H16ClNO7S
Molecular Weight461.88 g/mol
Exact Mass461.03
IUPAC Namedimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2cc(Cl)ccc2C(=O)c2c1n(S(C)(=O)=O)c1ccccc21
InChIInChI=1S/C21H16ClNO7S/c1-29-19(25)21(20(26)30-2)14-10-11(22)8-9-12(14)17(24)16-13-6-4-5-7-15(13)23(18(16)21)31(3,27)28/h4-10H,1-3H3
InChIKeyNXHPPKWQNMLVRZ-UHFFFAOYSA-N
XLogP2.28
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 52.28
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 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
CID 15274941
8-methoxy-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 66835268
dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471489
1-(2-chloro-1-methylsulfonylindol-3-yl)ethanone
CID 118447336
2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
CID 23205823
methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate
CID 155482469
methyl 1-methylsulfonylindole-2-carboxylate
CID 1487719
methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate
CID 629949
dimethyl 2-(3,6-dichlorocarbazol-9-yl)benzene-1,3-dicarboxylate
CID 175211913
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
5-(3-chloro-11-oxoindolo[1,2-a]indol-10-yl)furan-2-carboxylic acid
CID 66607536
methyl 1-(5-chloro-2-methoxybenzoyl)indole-3-carboxylate
CID 7376054

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate?
The IUPAC name of dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate (CID 15274945) is dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate?
The canonical SMILES for dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)c2cc(Cl)ccc2C(=O)c2c1n(S(C)(=O)=O)c1ccccc21.
What is the InChIKey of dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate?
The InChIKey is NXHPPKWQNMLVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO7S/c1-29-19(25)21(20(26)30-2)14-10-11(22)8-9-12(14)17(24)16-13-6-4-5-7-15(13)23(18(16)21)31(3,27)28/h4-10H,1-3H3.
What are the key properties of dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate?
dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate has a molecular weight of 461.88 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-chloro-5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate is sourced from PubChem (CID 15274945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).