1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one

C17H20BrNOS — CID 106039237

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1CCc1ccc(Br)s1)CC(C)(C)CC2=O
InChIInChI=1S/C17H20BrNOS/c1-11-8-13-14(9-17(2,3)10-15(13)20)19(11)7-6-12-4-5-16(18)21-12/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyXNMIBLFLPGMGQT-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.02
Rot. Bonds3

About 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one

1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 106039237) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID106039237
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1CCc1ccc(Br)s1)CC(C)(C)CC2=O
InChIInChI=1S/C17H20BrNOS/c1-11-8-13-14(9-17(2,3)10-15(13)20)19(11)7-6-12-4-5-16(18)21-12/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyXNMIBLFLPGMGQT-UHFFFAOYSA-N
XLogP5.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.02
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]-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 106039237) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cc2c(n1CCc1ccc(Br)s1)CC(C)(C)CC2=O.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is XNMIBLFLPGMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-11-8-13-14(9-17(2,3)10-15(13)20)19(11)7-6-12-4-5-16(18)21-12/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 366.32 g/mol, XLogP of 5.02, 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]-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 106039237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).