2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone

C18H30F3N3O — CID 119896764

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCCN(CC1CCN(C(=O)C2CC3CCCCC3N2)C1)CC(F)(F)F
InChIInChI=1S/C18H30F3N3O/c1-2-23(12-18(19,20)21)10-13-7-8-24(11-13)17(25)16-9-14-5-3-4-6-15(14)22-16/h13-16,22H,2-12H2,1H3
InChIKeyIRTOWSDKDKBVPW-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.64
Rot. Bonds5

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 119896764) has the molecular formula C18H30F3N3O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID119896764
Molecular FormulaC18H30F3N3O
Molecular Weight361.45 g/mol
Exact Mass361.23
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCCN(CC1CCN(C(=O)C2CC3CCCCC3N2)C1)CC(F)(F)F
InChIInChI=1S/C18H30F3N3O/c1-2-23(12-18(19,20)21)10-13-7-8-24(11-13)17(25)16-9-14-5-3-4-6-15(14)22-16/h13-16,22H,2-12H2,1H3
InChIKeyIRTOWSDKDKBVPW-UHFFFAOYSA-N
XLogP2.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843254
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone
CID 119896610
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
4-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119896806
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 119331793
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849497
[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849500
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 119896764) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone is CCN(CC1CCN(C(=O)C2CC3CCCCC3N2)C1)CC(F)(F)F.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is IRTOWSDKDKBVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N3O/c1-2-23(12-18(19,20)21)10-13-7-8-24(11-13)17(25)16-9-14-5-3-4-6-15(14)22-16/h13-16,22H,2-12H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 361.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119896764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).