7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole

C11H13BrClNO2S — CID 82490339

IUPAC7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole
SMILESCC1(C)CN(S(C)(=O)=O)c2c(Br)cc(Cl)cc21
InChIInChI=1S/C11H13BrClNO2S/c1-11(2)6-14(17(3,15)16)10-8(11)4-7(13)5-9(10)12/h4-5H,6H2,1-3H3
InChIKeyWANSQZBGIRCHBK-UHFFFAOYSA-N
MW338.65 g/mol
LogP3.16
Rot. Bonds1

About 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole

7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole (PubChem CID 82490339) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole.

Molecular Properties

Compound Name7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole
PubChem CID82490339
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC Name7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole
SMILESCC1(C)CN(S(C)(=O)=O)c2c(Br)cc(Cl)cc21
InChIInChI=1S/C11H13BrClNO2S/c1-11(2)6-14(17(3,15)16)10-8(11)4-7(13)5-9(10)12/h4-5H,6H2,1-3H3
InChIKeyWANSQZBGIRCHBK-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole?
The IUPAC name of 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole (CID 82490339) is 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole.
What is the SMILES notation for 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole?
The canonical SMILES for 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole is CC1(C)CN(S(C)(=O)=O)c2c(Br)cc(Cl)cc21.
What is the InChIKey of 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole?
The InChIKey is WANSQZBGIRCHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c1-11(2)6-14(17(3,15)16)10-8(11)4-7(13)5-9(10)12/h4-5H,6H2,1-3H3.
What are the key properties of 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole?
7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole has a molecular weight of 338.65 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-chloro-3,3-dimethyl-1-methylsulfonyl-2H-indole is sourced from PubChem (CID 82490339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).