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

C18H16BrNO6S — CID 54289370

IUPACdimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(Br)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16BrNO6S/c1-25-16(21)18(17(22)26-2)11-12-10-13(19)8-9-15(12)20(18)27(23,24)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyRWKOZLWXXNSYFC-UHFFFAOYSA-N
MW454.30 g/mol
LogP2.29
Rot. Bonds4

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

dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate (PubChem CID 54289370) has the molecular formula C18H16BrNO6S and a molecular weight of 454.30 g/mol. Its IUPAC name is dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate
PubChem CID54289370
Molecular FormulaC18H16BrNO6S
Molecular Weight454.30 g/mol
Exact Mass452.99
IUPAC Namedimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(Br)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16BrNO6S/c1-25-16(21)18(17(22)26-2)11-12-10-13(19)8-9-15(12)20(18)27(23,24)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyRWKOZLWXXNSYFC-UHFFFAOYSA-N
XLogP2.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate (CID 54289370) is dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(Br)ccc2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate?
The InChIKey is RWKOZLWXXNSYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO6S/c1-25-16(21)18(17(22)26-2)11-12-10-13(19)8-9-15(12)20(18)27(23,24)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate?
dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate has a molecular weight of 454.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(benzenesulfonyl)-5-bromo-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 54289370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).