7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole

C18H15Br2NO2S — CID 141393380

IUPAC7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole
SMILESCC1=CC(C)(S(=O)(=O)n2ccc3cccc(Br)c32)CC=C1C#CBr
InChIInChI=1S/C18H15Br2NO2S/c1-13-12-18(2,9-6-14(13)7-10-19)24(22,23)21-11-8-15-4-3-5-16(20)17(15)21/h3-6,8,11-12H,9H2,1-2H3
InChIKeyILNIXELBDKDULK-UHFFFAOYSA-N
MW469.20 g/mol
LogP4.97
Rot. Bonds2

About 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole

7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole (PubChem CID 141393380) has the molecular formula C18H15Br2NO2S and a molecular weight of 469.20 g/mol. Its IUPAC name is 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole.

Molecular Properties

Compound Name7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole
PubChem CID141393380
Molecular FormulaC18H15Br2NO2S
Molecular Weight469.20 g/mol
Exact Mass466.92
IUPAC Name7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole
SMILESCC1=CC(C)(S(=O)(=O)n2ccc3cccc(Br)c32)CC=C1C#CBr
InChIInChI=1S/C18H15Br2NO2S/c1-13-12-18(2,9-6-14(13)7-10-19)24(22,23)21-11-8-15-4-3-5-16(20)17(15)21/h3-6,8,11-12H,9H2,1-2H3
InChIKeyILNIXELBDKDULK-UHFFFAOYSA-N
XLogP4.97
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.20
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole?
The IUPAC name of 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole (CID 141393380) is 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole.
What is the SMILES notation for 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole?
The canonical SMILES for 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole is CC1=CC(C)(S(=O)(=O)n2ccc3cccc(Br)c32)CC=C1C#CBr.
What is the InChIKey of 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole?
The InChIKey is ILNIXELBDKDULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2NO2S/c1-13-12-18(2,9-6-14(13)7-10-19)24(22,23)21-11-8-15-4-3-5-16(20)17(15)21/h3-6,8,11-12H,9H2,1-2H3.
What are the key properties of 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole?
7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole has a molecular weight of 469.20 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole is sourced from PubChem (CID 141393380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).