3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole

C21H21BrN2O2S — CID 12005295

IUPAC3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole
SMILESCc1c(C2=CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1C
InChIInChI=1S/C21H21BrN2O2S/c1-15-21(19-5-3-4-6-20(19)23(15)2)16-11-13-24(14-12-16)27(25,26)18-9-7-17(22)8-10-18/h3-11H,12-14H2,1-2H3
InChIKeyZGGJNHAEEIWHKY-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.73
Rot. Bonds3

About 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole

3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole (PubChem CID 12005295) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole
PubChem CID12005295
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC Name3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole
SMILESCc1c(C2=CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1C
InChIInChI=1S/C21H21BrN2O2S/c1-15-21(19-5-3-4-6-20(19)23(15)2)16-11-13-24(14-12-16)27(25,26)18-9-7-17(22)8-10-18/h3-11H,12-14H2,1-2H3
InChIKeyZGGJNHAEEIWHKY-UHFFFAOYSA-N
XLogP4.73
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole?
The IUPAC name of 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole (CID 12005295) is 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole.
What is the SMILES notation for 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole?
The canonical SMILES for 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole is Cc1c(C2=CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1C.
What is the InChIKey of 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole?
The InChIKey is ZGGJNHAEEIWHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-15-21(19-5-3-4-6-20(19)23(15)2)16-11-13-24(14-12-16)27(25,26)18-9-7-17(22)8-10-18/h3-11H,12-14H2,1-2H3.
What are the key properties of 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole?
3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole has a molecular weight of 445.38 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole is sourced from PubChem (CID 12005295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).