(1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride

C20H25ClF2N2O — CID 45140173

IUPAC(1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cc(F)cc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIInChI=1S/C20H24F2N2O.ClH/c1-20(2)12-24(17-7-5-4-6-16(17)20)19(18(25)11-23-3)13-8-14(21)10-15(22)9-13;/h4-10,18-19,23,25H,11-12H2,1-3H3;1H/t18-,19+;/m1./s1
InChIKeyNKULKNQOSDDCTA-VOMIJIAVSA-N
MW382.88 g/mol
LogP3.81
Rot. Bonds5

About (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride

(1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride (PubChem CID 45140173) has the molecular formula C20H25ClF2N2O and a molecular weight of 382.88 g/mol. Its IUPAC name is (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride
PubChem CID45140173
Molecular FormulaC20H25ClF2N2O
Molecular Weight382.88 g/mol
Exact Mass382.16
IUPAC Name(1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cc(F)cc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIInChI=1S/C20H24F2N2O.ClH/c1-20(2)12-24(17-7-5-4-6-16(17)20)19(18(25)11-23-3)13-8-14(21)10-15(22)9-13;/h4-10,18-19,23,25H,11-12H2,1-3H3;1H/t18-,19+;/m1./s1
InChIKeyNKULKNQOSDDCTA-VOMIJIAVSA-N
XLogP3.81
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-(3-fluorophenyl)-1-(methyl(phenyl)amino)-3-(methylamino)propan-2-ol
CID 24764464
(R,S/S,R)-syn-1-(methyl(phenyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897268
(1S,2R)-1-(methyl(o-tolyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897269
(R,S/S,R)-syn-1-(methyl(m-tolyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897270
(R,S/S,R)-syn-1-(methyl(p-tolyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897482
1-Ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-(3-fluorophenyl)-propyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 25253703
4-Fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)-propyl]-1-isopropyl-1,3-dihydro-2H-benzimidazol-2-one
CID 25253917
(R,S/S,R)-syn-1-((4-fluorophenyl)(methyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 44574739
(R,S/S,R)-syn-3-amino-1-(3-fluorophenyl)-1-(methyl(phenyl)amino)propan-2-ol
CID 44574883
(1S,2R)-1-(2,3-dihydroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 45139777
(1S,2R)-1-(2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 45139779
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
CID 45139781

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride (CID 45140173) is (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1cc(F)cc(F)c1)N1CC(C)(C)c2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride?
The InChIKey is NKULKNQOSDDCTA-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H24F2N2O.ClH/c1-20(2)12-24(17-7-5-4-6-16(17)20)19(18(25)11-23-3)13-8-14(21)10-15(22)9-13;/h4-10,18-19,23,25H,11-12H2,1-3H3;1H/t18-,19+;/m1./s1.
What are the key properties of (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride?
(1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride has a molecular weight of 382.88 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3,5-difluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 45140173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).