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

C23H30ClFN2O — CID 45140169

IUPAC(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCCC2)c2ccccc21.Cl
InChIInChI=1S/C23H29FN2O.ClH/c1-25-15-21(27)22(17-8-7-9-18(24)14-17)26-16-23(12-5-2-6-13-23)19-10-3-4-11-20(19)26;/h3-4,7-11,14,21-22,25,27H,2,5-6,12-13,15-16H2,1H3;1H/t21-,22+;/m1./s1
InChIKeyHMQMRPICUDGPQP-NSLUPJTDSA-N
MW404.96 g/mol
LogP4.59
Rot. Bonds5

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

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride (PubChem CID 45140169) has the molecular formula C23H30ClFN2O and a molecular weight of 404.96 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride
PubChem CID45140169
Molecular FormulaC23H30ClFN2O
Molecular Weight404.96 g/mol
Exact Mass404.20
IUPAC Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCCC2)c2ccccc21.Cl
InChIInChI=1S/C23H29FN2O.ClH/c1-25-15-21(27)22(17-8-7-9-18(24)14-17)26-16-23(12-5-2-6-13-23)19-10-3-4-11-20(19)26;/h3-4,7-11,14,21-22,25,27H,2,5-6,12-13,15-16H2,1H3;1H/t21-,22+;/m1./s1
InChIKeyHMQMRPICUDGPQP-NSLUPJTDSA-N
XLogP4.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.59
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'-cyclohexane]-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride (CID 45140169) is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCCC2)c2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride?
The InChIKey is HMQMRPICUDGPQP-NSLUPJTDSA-N. The full InChI is InChI=1S/C23H29FN2O.ClH/c1-25-15-21(27)22(17-8-7-9-18(24)14-17)26-16-23(12-5-2-6-13-23)19-10-3-4-11-20(19)26;/h3-4,7-11,14,21-22,25,27H,2,5-6,12-13,15-16H2,1H3;1H/t21-,22+;/m1./s1.
What are the key properties of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride?
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 45140169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).