N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide

C12H16F2N2O — CID 165016935

IUPACN-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide
SMILESCC(=O)NCCC1=CNC2CC(F)CC(F)=C12
InChIInChI=1S/C12H16F2N2O/c1-7(17)15-3-2-8-6-16-11-5-9(13)4-10(14)12(8)11/h6,9,11,16H,2-5H2,1H3,(H,15,17)
InChIKeyKOKDYJBMPXFTRW-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.72
Rot. Bonds3

About N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide

N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide (PubChem CID 165016935) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide
PubChem CID165016935
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC NameN-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide
SMILESCC(=O)NCCC1=CNC2CC(F)CC(F)=C12
InChIInChI=1S/C12H16F2N2O/c1-7(17)15-3-2-8-6-16-11-5-9(13)4-10(14)12(8)11/h6,9,11,16H,2-5H2,1H3,(H,15,17)
InChIKeyKOKDYJBMPXFTRW-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide (CID 165016935) is N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide is CC(=O)NCCC1=CNC2CC(F)CC(F)=C12.
What is the InChIKey of N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide?
The InChIKey is KOKDYJBMPXFTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-7(17)15-3-2-8-6-16-11-5-9(13)4-10(14)12(8)11/h6,9,11,16H,2-5H2,1H3,(H,15,17).
What are the key properties of N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide?
N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 242.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-difluoro-5,6,7,7a-tetrahydro-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 165016935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).