(1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride

C22H30ClFN2O — CID 45139971

IUPAC(1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCCC1(CC)CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl
InChIInChI=1S/C22H29FN2O.ClH/c1-4-22(5-2)15-25(19-12-7-6-11-18(19)22)21(20(26)14-24-3)16-9-8-10-17(23)13-16;/h6-13,20-21,24,26H,4-5,14-15H2,1-3H3;1H/t20-,21+;/m1./s1
InChIKeyIYXFYMMSRUEOGZ-BHDTVMLSSA-N
MW392.95 g/mol
LogP4.45
Rot. Bonds7

About (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride

(1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride (PubChem CID 45139971) has the molecular formula C22H30ClFN2O and a molecular weight of 392.95 g/mol. Its IUPAC name is (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
PubChem CID45139971
Molecular FormulaC22H30ClFN2O
Molecular Weight392.95 g/mol
Exact Mass392.20
IUPAC Name(1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCCC1(CC)CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl
InChIInChI=1S/C22H29FN2O.ClH/c1-4-22(5-2)15-25(19-12-7-6-11-18(19)22)21(20(26)14-24-3)16-9-8-10-17(23)13-16;/h6-13,20-21,24,26H,4-5,14-15H2,1-3H3;1H/t20-,21+;/m1./s1
InChIKeyIYXFYMMSRUEOGZ-BHDTVMLSSA-N
XLogP4.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride (CID 45139971) is (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride is CCC1(CC)CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The InChIKey is IYXFYMMSRUEOGZ-BHDTVMLSSA-N. The full InChI is InChI=1S/C22H29FN2O.ClH/c1-4-22(5-2)15-25(19-12-7-6-11-18(19)22)21(20(26)14-24-3)16-9-8-10-17(23)13-16;/h6-13,20-21,24,26H,4-5,14-15H2,1-3H3;1H/t20-,21+;/m1./s1.
What are the key properties of (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
(1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride has a molecular weight of 392.95 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3,3-diethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 45139971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).