N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine

C13H23FN2 — CID 165001170

IUPACN-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine
SMILESCCN(C)CCC1=CNC2CCC(F)CC12
InChIInChI=1S/C13H23FN2/c1-3-16(2)7-6-10-9-15-13-5-4-11(14)8-12(10)13/h9,11-13,15H,3-8H2,1-2H3
InChIKeyIGVFWRFJRXYODE-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.32
Rot. Bonds4

About N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine

N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine (PubChem CID 165001170) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine
PubChem CID165001170
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC NameN-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine
SMILESCCN(C)CCC1=CNC2CCC(F)CC12
InChIInChI=1S/C13H23FN2/c1-3-16(2)7-6-10-9-15-13-5-4-11(14)8-12(10)13/h9,11-13,15H,3-8H2,1-2H3
InChIKeyIGVFWRFJRXYODE-UHFFFAOYSA-N
XLogP2.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine?
The IUPAC name of N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine (CID 165001170) is N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine.
What is the SMILES notation for N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine?
The canonical SMILES for N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine is CCN(C)CCC1=CNC2CCC(F)CC12.
What is the InChIKey of N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine?
The InChIKey is IGVFWRFJRXYODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2/c1-3-16(2)7-6-10-9-15-13-5-4-11(14)8-12(10)13/h9,11-13,15H,3-8H2,1-2H3.
What are the key properties of N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine?
N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine has a molecular weight of 226.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine is sourced from PubChem (CID 165001170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).