2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol

C19H26F3NO3 — CID 119064792

IUPAC2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C19H26F3NO3/c1-25-18-7-6-15(26-11-10-24)12-17(18)23(9-8-18)13-14-4-2-3-5-16(14)19(20,21)22/h2-5,15,17,24H,6-13H2,1H3/t15-,17-,18+/m0/s1
InChIKeyKIKQGJMWUSQZCA-RYQLBKOJSA-N
MW373.42 g/mol
LogP3.23
Rot. Bonds6

About 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol

2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol (PubChem CID 119064792) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
PubChem CID119064792
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C19H26F3NO3/c1-25-18-7-6-15(26-11-10-24)12-17(18)23(9-8-18)13-14-4-2-3-5-16(14)19(20,21)22/h2-5,15,17,24H,6-13H2,1H3/t15-,17-,18+/m0/s1
InChIKeyKIKQGJMWUSQZCA-RYQLBKOJSA-N
XLogP3.23
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol with MolForge

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Related Compounds

2-[[(3aR,6S,7aS)-3a-methoxy-1-[(2-methoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118789619
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119074741
2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119070112
6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 118770629
2-[[(3aR,6S,7aS)-1-[2-(benzimidazol-1-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118764810
2-[[(3aR,6S,7aS)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119071831
2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118790743
[3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 102788959
1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone
CID 118771801
(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066647
5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one
CID 118790718
(3aR,6S,7aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119069516

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The IUPAC name of 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol (CID 119064792) is 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The canonical SMILES for 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol is CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The InChIKey is KIKQGJMWUSQZCA-RYQLBKOJSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-25-18-7-6-15(26-11-10-24)12-17(18)23(9-8-18)13-14-4-2-3-5-16(14)19(20,21)22/h2-5,15,17,24H,6-13H2,1H3/t15-,17-,18+/m0/s1.
What are the key properties of 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol has a molecular weight of 373.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol is sourced from PubChem (CID 119064792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).