N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide

C12H16F2N2O — CID 165092488

IUPACN-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide
SMILESCC(=O)NCCC1=CNC2CC(F)C(F)C=C12
InChIInChI=1S/C12H16F2N2O/c1-7(17)15-3-2-8-6-16-12-5-11(14)10(13)4-9(8)12/h4,6,10-12,16H,2-3,5H2,1H3,(H,15,17)
InChIKeyWYHSPKRARUOIHR-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.37
Rot. Bonds3

About N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide

N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide (PubChem CID 165092488) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide
PubChem CID165092488
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC NameN-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide
SMILESCC(=O)NCCC1=CNC2CC(F)C(F)C=C12
InChIInChI=1S/C12H16F2N2O/c1-7(17)15-3-2-8-6-16-12-5-11(14)10(13)4-9(8)12/h4,6,10-12,16H,2-3,5H2,1H3,(H,15,17)
InChIKeyWYHSPKRARUOIHR-UHFFFAOYSA-N
XLogP1.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide 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 N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide (CID 165092488) is N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide is CC(=O)NCCC1=CNC2CC(F)C(F)C=C12.
What is the InChIKey of N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide?
The InChIKey is WYHSPKRARUOIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-7(17)15-3-2-8-6-16-12-5-11(14)10(13)4-9(8)12/h4,6,10-12,16H,2-3,5H2,1H3,(H,15,17).
What are the key properties of N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide?
N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 242.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 165092488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).