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

C25H28ClFN2O2 — CID 45139965

IUPAC(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(OCc3ccccc3)ccc21.Cl
InChIInChI=1S/C25H27FN2O2.ClH/c1-27-16-24(29)25(20-8-5-9-21(26)14-20)28-13-12-19-15-22(10-11-23(19)28)30-17-18-6-3-2-4-7-18;/h2-11,14-15,24-25,27,29H,12-13,16-17H2,1H3;1H/t24-,25+;/m1./s1
InChIKeyWWIVDDWMWBWRJK-KGQXAQPSSA-N
MW442.96 g/mol
LogP4.51
Rot. Bonds8

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

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride (PubChem CID 45139965) has the molecular formula C25H28ClFN2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
PubChem CID45139965
Molecular FormulaC25H28ClFN2O2
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(OCc3ccccc3)ccc21.Cl
InChIInChI=1S/C25H27FN2O2.ClH/c1-27-16-24(29)25(20-8-5-9-21(26)14-20)28-13-12-19-15-22(10-11-23(19)28)30-17-18-6-3-2-4-7-18;/h2-11,14-15,24-25,27,29H,12-13,16-17H2,1H3;1H/t24-,25+;/m1./s1
InChIKeyWWIVDDWMWBWRJK-KGQXAQPSSA-N
XLogP4.51
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.96
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride (CID 45139965) is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(OCc3ccccc3)ccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is WWIVDDWMWBWRJK-KGQXAQPSSA-N. The full InChI is InChI=1S/C25H27FN2O2.ClH/c1-27-16-24(29)25(20-8-5-9-21(26)14-20)28-13-12-19-15-22(10-11-23(19)28)30-17-18-6-3-2-4-7-18;/h2-11,14-15,24-25,27,29H,12-13,16-17H2,1H3;1H/t24-,25+;/m1./s1.
What are the key properties of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride?
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 442.96 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(5-phenylmethoxy-2,3-dihydroindol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 45139965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).