(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride

C22H28Cl2FN3O — CID 68905662

IUPAC(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCN1CCN(C[C@@H](O)[C@H](c2cccc(F)c2)n2ccc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C22H26FN3O.2ClH/c1-24-11-13-25(14-12-24)16-21(27)22(18-6-4-7-19(23)15-18)26-10-9-17-5-2-3-8-20(17)26;;/h2-10,15,21-22,27H,11-14,16H2,1H3;2*1H/t21-,22+;;/m1../s1
InChIKeyXMJLYPQRSAATCR-ZZYOSWMOSA-N
MW440.39 g/mol
LogP3.82
Rot. Bonds5

About (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride

(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 68905662) has the molecular formula C22H28Cl2FN3O and a molecular weight of 440.39 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID68905662
Molecular FormulaC22H28Cl2FN3O
Molecular Weight440.39 g/mol
Exact Mass439.16
IUPAC Name(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCN1CCN(C[C@@H](O)[C@H](c2cccc(F)c2)n2ccc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C22H26FN3O.2ClH/c1-24-11-13-25(14-12-24)16-21(27)22(18-6-4-7-19(23)15-18)26-10-9-17-5-2-3-8-20(17)26;;/h2-10,15,21-22,27H,11-14,16H2,1H3;2*1H/t21-,22+;;/m1../s1
InChIKeyXMJLYPQRSAATCR-ZZYOSWMOSA-N
XLogP3.82
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)-1-phenylpropan-2-ol
CID 59771315
(1S,2S)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)-1-phenylpropan-2-ol
CID 45486546
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
CID 69159430
[3-(3-fluorophenyl)-2-hydroxy-3-indol-1-ylpropyl] 4-methylbenzenesulfonate
CID 87618508
(2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine
CID 163725761
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
(1R,2R)-1-indol-1-yl-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 68906230
(1S,2R)-1-indol-1-yl-1-(3-methoxyphenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 68904895
(2S,3S)-3-(3-fluorophenyl)-3-(5-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159890

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 68905662) is (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride is CN1CCN(C[C@@H](O)[C@H](c2cccc(F)c2)n2ccc3ccccc32)CC1.Cl.Cl.
What is the InChIKey of (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is XMJLYPQRSAATCR-ZZYOSWMOSA-N. The full InChI is InChI=1S/C22H26FN3O.2ClH/c1-24-11-13-25(14-12-24)16-21(27)22(18-6-4-7-19(23)15-18)26-10-9-17-5-2-3-8-20(17)26;;/h2-10,15,21-22,27H,11-14,16H2,1H3;2*1H/t21-,22+;;/m1../s1.
What are the key properties of (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 440.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 68905662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).