1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one

C15H16BrNOS — CID 106039234

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
SMILESCc1cc2c(n1CCc1ccc(Br)s1)CCCC2=O
InChIInChI=1S/C15H16BrNOS/c1-10-9-12-13(3-2-4-14(12)18)17(10)8-7-11-5-6-15(16)19-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyOADLVGHLYVHTSY-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.38
Rot. Bonds3

About 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one

1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one (PubChem CID 106039234) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
PubChem CID106039234
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
SMILESCc1cc2c(n1CCc1ccc(Br)s1)CCCC2=O
InChIInChI=1S/C15H16BrNOS/c1-10-9-12-13(3-2-4-14(12)18)17(10)8-7-11-5-6-15(16)19-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyOADLVGHLYVHTSY-UHFFFAOYSA-N
XLogP4.38
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one (CID 106039234) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one is Cc1cc2c(n1CCc1ccc(Br)s1)CCCC2=O.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one?
The InChIKey is OADLVGHLYVHTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-10-9-12-13(3-2-4-14(12)18)17(10)8-7-11-5-6-15(16)19-11/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one?
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one has a molecular weight of 338.27 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 106039234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).