(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride

C22H28ClFN2O — CID 45140167

IUPAC(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCC2)c2ccccc21.Cl
InChIInChI=1S/C22H27FN2O.ClH/c1-24-14-20(26)21(16-7-6-8-17(23)13-16)25-15-22(11-4-5-12-22)18-9-2-3-10-19(18)25;/h2-3,6-10,13,20-21,24,26H,4-5,11-12,14-15H2,1H3;1H/t20-,21+;/m1./s1
InChIKeyVKFRVICFXISTJZ-BHDTVMLSSA-N
MW390.93 g/mol
LogP4.20
Rot. Bonds5

About (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride (PubChem CID 45140167) has the molecular formula C22H28ClFN2O and a molecular weight of 390.93 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride
PubChem CID45140167
Molecular FormulaC22H28ClFN2O
Molecular Weight390.93 g/mol
Exact Mass390.19
IUPAC Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCC2)c2ccccc21.Cl
InChIInChI=1S/C22H27FN2O.ClH/c1-24-14-20(26)21(16-7-6-8-17(23)13-16)25-15-22(11-4-5-12-22)18-9-2-3-10-19(18)25;/h2-3,6-10,13,20-21,24,26H,4-5,11-12,14-15H2,1H3;1H/t20-,21+;/m1./s1
InChIKeyVKFRVICFXISTJZ-BHDTVMLSSA-N
XLogP4.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 54.20
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-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride (CID 45140167) is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCC2)c2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride?
The InChIKey is VKFRVICFXISTJZ-BHDTVMLSSA-N. The full InChI is InChI=1S/C22H27FN2O.ClH/c1-24-14-20(26)21(16-7-6-8-17(23)13-16)25-15-22(11-4-5-12-22)18-9-2-3-10-19(18)25;/h2-3,6-10,13,20-21,24,26H,4-5,11-12,14-15H2,1H3;1H/t20-,21+;/m1./s1.
What are the key properties of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride?
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride has a molecular weight of 390.93 g/mol, XLogP of 4.20, 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-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 45140167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).