3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione

C19H13BrN2O4S — CID 10203929

IUPAC3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione
SMILESCc1ccc(S(=O)(=O)n2cc(C3=CC(=O)NC3=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H13BrN2O4S/c1-11-2-5-13(6-3-11)27(25,26)22-10-16(15-9-18(23)21-19(15)24)14-8-12(20)4-7-17(14)22/h2-10H,1H3,(H,21,23,24)
InChIKeyLHBURZQKJPOXSN-UHFFFAOYSA-N
MW445.29 g/mol
LogP2.99
Rot. Bonds3

About 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione

3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione (PubChem CID 10203929) has the molecular formula C19H13BrN2O4S and a molecular weight of 445.29 g/mol. Its IUPAC name is 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione
PubChem CID10203929
Molecular FormulaC19H13BrN2O4S
Molecular Weight445.29 g/mol
Exact Mass443.98
IUPAC Name3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione
SMILESCc1ccc(S(=O)(=O)n2cc(C3=CC(=O)NC3=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H13BrN2O4S/c1-11-2-5-13(6-3-11)27(25,26)22-10-16(15-9-18(23)21-19(15)24)14-8-12(20)4-7-17(14)22/h2-10H,1H3,(H,21,23,24)
InChIKeyLHBURZQKJPOXSN-UHFFFAOYSA-N
XLogP2.99
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione (CID 10203929) is 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione is Cc1ccc(S(=O)(=O)n2cc(C3=CC(=O)NC3=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione?
The InChIKey is LHBURZQKJPOXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O4S/c1-11-2-5-13(6-3-11)27(25,26)22-10-16(15-9-18(23)21-19(15)24)14-8-12(20)4-7-17(14)22/h2-10H,1H3,(H,21,23,24).
What are the key properties of 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione?
3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione has a molecular weight of 445.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10203929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).