(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol

C21H24FNO2 — CID 68908036

IUPAC(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol
SMILESCC(C)(C)c1cn([C@@H](c2cccc(F)c2)[C@H](O)CO)c2ccccc12
InChIInChI=1S/C21H24FNO2/c1-21(2,3)17-12-23(18-10-5-4-9-16(17)18)20(19(25)13-24)14-7-6-8-15(22)11-14/h4-12,19-20,24-25H,13H2,1-3H3/t19-,20+/m1/s1
InChIKeyOLEZADIJGDVCHN-UXHICEINSA-N
MW341.43 g/mol
LogP4.02
Rot. Bonds4

About (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol

(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol (PubChem CID 68908036) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol
PubChem CID68908036
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol
SMILESCC(C)(C)c1cn([C@@H](c2cccc(F)c2)[C@H](O)CO)c2ccccc12
InChIInChI=1S/C21H24FNO2/c1-21(2,3)17-12-23(18-10-5-4-9-16(17)18)20(19(25)13-24)14-7-6-8-15(22)11-14/h4-12,19-20,24-25H,13H2,1-3H3/t19-,20+/m1/s1
InChIKeyOLEZADIJGDVCHN-UXHICEINSA-N
XLogP4.02
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906978
(2S,3S)-3-[3-(2-chlorophenyl)indol-1-yl]-3-(3-fluorophenyl)propane-1,2-diol
CID 68902935
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-ylindol-1-yl)propan-2-ol
CID 25253859
1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile
CID 68907607
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(4-methylindol-1-yl)propan-2-ol
CID 45483063
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane
CID 160611906
[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
CID 87617891
(2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol
CID 68904807
(2S,3S)-3-(3-fluorophenyl)-3-(5-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159890
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
[3-(3-fluorophenyl)-2-hydroxy-3-indol-1-ylpropyl] 4-methylbenzenesulfonate
CID 87618508

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol?
The IUPAC name of (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol (CID 68908036) is (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol?
The canonical SMILES for (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol is CC(C)(C)c1cn([C@@H](c2cccc(F)c2)[C@H](O)CO)c2ccccc12.
What is the InChIKey of (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol?
The InChIKey is OLEZADIJGDVCHN-UXHICEINSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-21(2,3)17-12-23(18-10-5-4-9-16(17)18)20(19(25)13-24)14-7-6-8-15(22)11-14/h4-12,19-20,24-25H,13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol?
(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol has a molecular weight of 341.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 68908036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).