1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole

C15H14BrNO2S — CID 141436460

IUPAC1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole
SMILESCC1(S(=O)(=O)n2ccc3ccccc32)C=CC(Br)=CC1
InChIInChI=1S/C15H14BrNO2S/c1-15(9-6-13(16)7-10-15)20(18,19)17-11-8-12-4-2-3-5-14(12)17/h2-9,11H,10H2,1H3
InChIKeyZKGBTNJSBZAKQM-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.82
Rot. Bonds2

About 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole

1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole (PubChem CID 141436460) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole.

Molecular Properties

Compound Name1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole
PubChem CID141436460
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole
SMILESCC1(S(=O)(=O)n2ccc3ccccc32)C=CC(Br)=CC1
InChIInChI=1S/C15H14BrNO2S/c1-15(9-6-13(16)7-10-15)20(18,19)17-11-8-12-4-2-3-5-14(12)17/h2-9,11H,10H2,1H3
InChIKeyZKGBTNJSBZAKQM-UHFFFAOYSA-N
XLogP3.82
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141393321
1-(3-bromo-4-methylphenyl)sulfonylindole
CID 66766050
1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine
CID 141257539
7-chloro-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141393511
7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole
CID 141393380
2-bromo-5,5-dimethylcyclohexa-1,3-diene
CID 101127342
1-(2-methylphenyl)sulfonylindole
CID 53400635
1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole
CID 141439634
N-naphthalen-2-ylindole-1-sulfonamide
CID 142635312
3-indol-1-ylsulfonylphenol
CID 59272903
1-(4-chlorophenyl)sulfonylindole
CID 4689237
1-prop-2-enylsulfonylindole
CID 68977860

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole?
The IUPAC name of 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole (CID 141436460) is 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole.
What is the SMILES notation for 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole?
The canonical SMILES for 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole is CC1(S(=O)(=O)n2ccc3ccccc32)C=CC(Br)=CC1.
What is the InChIKey of 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole?
The InChIKey is ZKGBTNJSBZAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-15(9-6-13(16)7-10-15)20(18,19)17-11-8-12-4-2-3-5-14(12)17/h2-9,11H,10H2,1H3.
What are the key properties of 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole?
1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole has a molecular weight of 352.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole is sourced from PubChem (CID 141436460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).