5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one

C18H26BrNO — CID 80500092

IUPAC5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one
SMILESCCCCC(CC)C(Br)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C18H26BrNO/c1-5-7-8-12(6-2)16(19)13-9-10-15-14(11-13)18(3,4)17(21)20-15/h9-12,16H,5-8H2,1-4H3,(H,20,21)
InChIKeyKAYHAPIZHKCZDO-UHFFFAOYSA-N
MW352.32 g/mol
LogP5.57
Rot. Bonds6

About 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one

5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500092) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID80500092
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one
SMILESCCCCC(CC)C(Br)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C18H26BrNO/c1-5-7-8-12(6-2)16(19)13-9-10-15-14(11-13)18(3,4)17(21)20-15/h9-12,16H,5-8H2,1-4H3,(H,20,21)
InChIKeyKAYHAPIZHKCZDO-UHFFFAOYSA-N
XLogP5.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one (CID 80500092) is 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one is CCCCC(CC)C(Br)c1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is KAYHAPIZHKCZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-5-7-8-12(6-2)16(19)13-9-10-15-14(11-13)18(3,4)17(21)20-15/h9-12,16H,5-8H2,1-4H3,(H,20,21).
What are the key properties of 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one?
5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 352.32 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).