(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride

C18H21Cl2FN2O — CID 45139963

IUPAC(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(Cl)ccc21.Cl
InChIInChI=1S/C18H20ClFN2O.ClH/c1-21-11-17(23)18(13-3-2-4-15(20)10-13)22-8-7-12-9-14(19)5-6-16(12)22;/h2-6,9-10,17-18,21,23H,7-8,11H2,1H3;1H/t17-,18+;/m1./s1
InChIKeyFNQZKQRJZBPGQR-URBRKQAFSA-N
MW371.28 g/mol
LogP3.59
Rot. Bonds5

About (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride

(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride (PubChem CID 45139963) has the molecular formula C18H21Cl2FN2O and a molecular weight of 371.28 g/mol. Its IUPAC name is (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
PubChem CID45139963
Molecular FormulaC18H21Cl2FN2O
Molecular Weight371.28 g/mol
Exact Mass370.10
IUPAC Name(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(Cl)ccc21.Cl
InChIInChI=1S/C18H20ClFN2O.ClH/c1-21-11-17(23)18(13-3-2-4-15(20)10-13)22-8-7-12-9-14(19)5-6-16(12)22;/h2-6,9-10,17-18,21,23H,7-8,11H2,1H3;1H/t17-,18+;/m1./s1
InChIKeyFNQZKQRJZBPGQR-URBRKQAFSA-N
XLogP3.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R,S/S,R)-syn-1-((2-chlorophenyl)(methyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897483
(R,S/S,R)-syn-1-((3-chlorophenyl)(methyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897484
(R,S/S,R)-syn-1-((4-chlorophenyl)(methyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897486
(R,S/S,R)-syn-1-(3-chlorophenyl)-1-(methyl(phenyl)amino)-3-(methylamino)propan-2-ol
CID 24897687
(R,S/S,R)-syn-1-(4-chlorophenyl)-1-(methyl(phenyl)amino)-3-(methylamino)propan-2-ol
CID 24897688
(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
(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 45139783
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
CID 45139959
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-methyl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
CID 45139961
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methyl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
CID 45139967

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride (CID 45139963) is (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(Cl)ccc21.Cl.
What is the InChIKey of (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
The InChIKey is FNQZKQRJZBPGQR-URBRKQAFSA-N. The full InChI is InChI=1S/C18H20ClFN2O.ClH/c1-21-11-17(23)18(13-3-2-4-15(20)10-13)22-8-7-12-9-14(19)5-6-16(12)22;/h2-6,9-10,17-18,21,23H,7-8,11H2,1H3;1H/t17-,18+;/m1./s1.
What are the key properties of (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride?
(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride has a molecular weight of 371.28 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 45139963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).