(1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol

C20H24ClFN2O — CID 58837432

IUPAC(1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cc(F)cc(Cl)c1)N1CC(C)(C)c2ccccc21
InChIInChI=1S/C20H24ClFN2O/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/t18-,19+/m1/s1
InChIKeyUWDGFSFDFLFKIH-MOPGFXCFSA-N
MW362.88 g/mol
LogP3.90
Rot. Bonds5

About (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol

(1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol (PubChem CID 58837432) has the molecular formula C20H24ClFN2O and a molecular weight of 362.88 g/mol. Its IUPAC name is (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol
PubChem CID58837432
Molecular FormulaC20H24ClFN2O
Molecular Weight362.88 g/mol
Exact Mass362.16
IUPAC Name(1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cc(F)cc(Cl)c1)N1CC(C)(C)c2ccccc21
InChIInChI=1S/C20H24ClFN2O/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/t18-,19+/m1/s1
InChIKeyUWDGFSFDFLFKIH-MOPGFXCFSA-N
XLogP3.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2R)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one
CID 58837425
1-[(1S,2S)-1-(3-chloro-5-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;hydrochloride
CID 69159118
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol
CID 69036522
1-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;1-[(1S,2R)-1-(3,5-difluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;7-fluoro-1-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-3,3-dimethylindol-2-one
CID 157407018
(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 45139964
(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 45139783
(3R)-3-(3,3-dimethyl-2H-indol-1-yl)-N-methyl-3-phenylpropan-1-amine
CID 58838563
(2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol
CID 45139595
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
2-(3,3-dimethyl-2H-indol-1-yl)butan-1-ol
CID 118050153
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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol?
The IUPAC name of (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol (CID 58837432) is (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol?
The canonical SMILES for (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol is CNC[C@@H](O)[C@H](c1cc(F)cc(Cl)c1)N1CC(C)(C)c2ccccc21.
What is the InChIKey of (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol?
The InChIKey is UWDGFSFDFLFKIH-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H24ClFN2O/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/t18-,19+/m1/s1.
What are the key properties of (1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol?
(1S,2R)-1-(3-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol has a molecular weight of 362.88 g/mol, XLogP of 3.90, 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-chloro-5-fluorophenyl)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 58837432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).