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

C21H28ClFN2O — CID 45139959

IUPAC(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C(C)C)c2ccccc21.Cl
InChIInChI=1S/C21H27FN2O.ClH/c1-14(2)18-13-24(19-10-5-4-9-17(18)19)21(20(25)12-23-3)15-7-6-8-16(22)11-15;/h4-11,14,18,20-21,23,25H,12-13H2,1-3H3;1H/t18?,20-,21+;/m1./s1
InChIKeyXCXKFSMMFREDTK-SRJVRDNSSA-N
MW378.92 g/mol
LogP4.13
Rot. Bonds6

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

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride (PubChem CID 45139959) has the molecular formula C21H28ClFN2O and a molecular weight of 378.92 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
PubChem CID45139959
Molecular FormulaC21H28ClFN2O
Molecular Weight378.92 g/mol
Exact Mass378.19
IUPAC Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C(C)C)c2ccccc21.Cl
InChIInChI=1S/C21H27FN2O.ClH/c1-14(2)18-13-24(19-10-5-4-9-17(18)19)21(20(25)12-23-3)15-7-6-8-16(22)11-15;/h4-11,14,18,20-21,23,25H,12-13H2,1-3H3;1H/t18?,20-,21+;/m1./s1
InChIKeyXCXKFSMMFREDTK-SRJVRDNSSA-N
XLogP4.13
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride (CID 45139959) is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C(C)C)c2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is XCXKFSMMFREDTK-SRJVRDNSSA-N. The full InChI is InChI=1S/C21H27FN2O.ClH/c1-14(2)18-13-24(19-10-5-4-9-17(18)19)21(20(25)12-23-3)15-7-6-8-16(22)11-15;/h4-11,14,18,20-21,23,25H,12-13H2,1-3H3;1H/t18?,20-,21+;/m1./s1.
What are the key properties of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride?
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 378.92 g/mol, XLogP of 4.13, 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-fluorophenyl)-3-(methylamino)-1-(3-propan-2-yl-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 45139959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).