(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride

C20H26ClFN2O — CID 45139783

IUPAC(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCCC1CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl
InChIInChI=1S/C20H25FN2O.ClH/c1-3-14-13-23(18-10-5-4-9-17(14)18)20(19(24)12-22-2)15-7-6-8-16(21)11-15;/h4-11,14,19-20,22,24H,3,12-13H2,1-2H3;1H/t14?,19-,20+;/m1./s1
InChIKeyKKLRTSAUACDUNQ-GTKSSXFLSA-N
MW364.89 g/mol
LogP3.88
Rot. Bonds6

About (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride

(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride (PubChem CID 45139783) has the molecular formula C20H26ClFN2O and a molecular weight of 364.89 g/mol. Its IUPAC name is (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
PubChem CID45139783
Molecular FormulaC20H26ClFN2O
Molecular Weight364.89 g/mol
Exact Mass364.17
IUPAC Name(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCCC1CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl
InChIInChI=1S/C20H25FN2O.ClH/c1-3-14-13-23(18-10-5-4-9-17(14)18)20(19(24)12-22-2)15-7-6-8-16(21)11-15;/h4-11,14,19-20,22,24H,3,12-13H2,1-2H3;1H/t14?,19-,20+;/m1./s1
InChIKeyKKLRTSAUACDUNQ-GTKSSXFLSA-N
XLogP3.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.89
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-1-(3-ethyl-2,3-dihydroindol-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

Related Compounds

(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
1-(3-fluorophenyl)-3-(methylamino)-1-(5-methyl-2,3-dihydroindol-1-yl)propan-2-ol
CID 11652581
1-(3-fluorophenyl)-3-(methylamino)-1-(7-methyl-2,3-dihydroindol-1-yl)propan-2-ol
CID 11616644
(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 45139964
(1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol
CID 58837432
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-ylindol-1-yl)propan-2-ol
CID 25253859
1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol
CID 143435521
1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906978
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(4-methylindol-1-yl)propan-2-ol
CID 45483063
(1S,2R)-1-(7-fluoro-2,3-dihydroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 69458999
1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one
CID 68904134

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride (CID 45139783) is (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride is CCC1CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The InChIKey is KKLRTSAUACDUNQ-GTKSSXFLSA-N. The full InChI is InChI=1S/C20H25FN2O.ClH/c1-3-14-13-23(18-10-5-4-9-17(14)18)20(19(24)12-22-2)15-7-6-8-16(21)11-15;/h4-11,14,19-20,22,24H,3,12-13H2,1-2H3;1H/t14?,19-,20+;/m1./s1.
What are the key properties of (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride has a molecular weight of 364.89 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 45139783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).