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

C20H26ClFN2O — CID 45139969

IUPAC(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIInChI=1S/C20H25FN2O.ClH/c1-20(2)13-23(17-10-5-4-9-16(17)20)19(18(24)12-22-3)14-7-6-8-15(21)11-14;/h4-11,18-19,22,24H,12-13H2,1-3H3;1H/t18-,19+;/m1./s1
InChIKeyLVFOKOCPQCOYER-VOMIJIAVSA-N
MW364.89 g/mol
LogP3.67
Rot. Bonds5

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

(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride (PubChem CID 45139969) has the molecular formula C20H26ClFN2O and a molecular weight of 364.89 g/mol. Its IUPAC name is (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
PubChem CID45139969
Molecular FormulaC20H26ClFN2O
Molecular Weight364.89 g/mol
Exact Mass364.17
IUPAC Name(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIInChI=1S/C20H25FN2O.ClH/c1-20(2)13-23(17-10-5-4-9-16(17)20)19(18(24)12-22-3)14-7-6-8-15(21)11-14;/h4-11,18-19,22,24H,12-13H2,1-3H3;1H/t18-,19+;/m1./s1
InChIKeyLVFOKOCPQCOYER-VOMIJIAVSA-N
XLogP3.67
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.89
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride (CID 45139969) is (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The InChIKey is LVFOKOCPQCOYER-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H25FN2O.ClH/c1-20(2)13-23(17-10-5-4-9-16(17)20)19(18(24)12-22-3)14-7-6-8-15(21)11-14;/h4-11,18-19,22,24H,12-13H2,1-3H3;1H/t18-,19+;/m1./s1.
What are the key properties of (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride has a molecular weight of 364.89 g/mol, XLogP of 3.67, 5 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-dimethyl-2H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 45139969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).