(1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride

C19H20ClF3N2O2 — CID 68906806

IUPAC(1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(OC(F)(F)F)c1)n1ccc2ccccc21.Cl
InChIInChI=1S/C19H19F3N2O2.ClH/c1-23-12-17(25)18(24-10-9-13-5-2-3-8-16(13)24)14-6-4-7-15(11-14)26-19(20,21)22;/h2-11,17-18,23,25H,12H2,1H3;1H/t17-,18+;/m1./s1
InChIKeyPIJGBUXASJVRGB-URBRKQAFSA-N
MW400.83 g/mol
LogP4.13
Rot. Bonds6

About (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride

(1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride (PubChem CID 68906806) has the molecular formula C19H20ClF3N2O2 and a molecular weight of 400.83 g/mol. Its IUPAC name is (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
PubChem CID68906806
Molecular FormulaC19H20ClF3N2O2
Molecular Weight400.83 g/mol
Exact Mass400.12
IUPAC Name(1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(OC(F)(F)F)c1)n1ccc2ccccc21.Cl
InChIInChI=1S/C19H19F3N2O2.ClH/c1-23-12-17(25)18(24-10-9-13-5-2-3-8-16(13)24)14-6-4-7-15(11-14)26-19(20,21)22;/h2-11,17-18,23,25H,12H2,1H3;1H/t17-,18+;/m1./s1
InChIKeyPIJGBUXASJVRGB-URBRKQAFSA-N
XLogP4.13
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-indol-1-yl-1-(3-methoxyphenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 68904895
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
(1R,2R)-1-indol-1-yl-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 68906230
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
(1S,2R)-1-(4-chlorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol
CID 45483087
1-(6-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 68903649
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
1-(2-chlorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol
CID 11688248
(2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 68906943
1-(4-methoxyindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11645255

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride (CID 68906806) is (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1cccc(OC(F)(F)F)c1)n1ccc2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride?
The InChIKey is PIJGBUXASJVRGB-URBRKQAFSA-N. The full InChI is InChI=1S/C19H19F3N2O2.ClH/c1-23-12-17(25)18(24-10-9-13-5-2-3-8-16(13)24)14-6-4-7-15(11-14)26-19(20,21)22;/h2-11,17-18,23,25H,12H2,1H3;1H/t17-,18+;/m1./s1.
What are the key properties of (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride?
(1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride has a molecular weight of 400.83 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride is sourced from PubChem (CID 68906806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).