1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol

C22H27FN2O — CID 68906978

IUPAC1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)C(c1cccc(F)c1)n1cc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C22H27FN2O/c1-22(2,3)18-14-25(19-11-6-5-10-17(18)19)21(20(26)13-24-4)15-8-7-9-16(23)12-15/h5-12,14,20-21,24,26H,13H2,1-4H3
InChIKeyXJKBBOKDFIUITN-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.25
Rot. Bonds5

About 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol

1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol (PubChem CID 68906978) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
PubChem CID68906978
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)C(c1cccc(F)c1)n1cc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C22H27FN2O/c1-22(2,3)18-14-25(19-11-6-5-10-17(18)19)21(20(26)13-24-4)15-8-7-9-16(23)12-15/h5-12,14,20-21,24,26H,13H2,1-4H3
InChIKeyXJKBBOKDFIUITN-UHFFFAOYSA-N
XLogP4.25
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol
CID 68908036
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-ylindol-1-yl)propan-2-ol
CID 25253859
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(4-methylindol-1-yl)propan-2-ol
CID 45483063
(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-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane
CID 160611906
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
(2S,3S)-3-[3-(2-chlorophenyl)indol-1-yl]-3-(3-fluorophenyl)propane-1,2-diol
CID 68902935
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
1-(6-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 68903649
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
(1S,2R)-1-(3-fluorophenyl)-1-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-3-(methylamino)propan-2-ol
CID 58837434
4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one
CID 69158370

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol (CID 68906978) is 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol is CNCC(O)C(c1cccc(F)c1)n1cc(C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The InChIKey is XJKBBOKDFIUITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-22(2,3)18-14-25(19-11-6-5-10-17(18)19)21(20(26)13-24-4)15-8-7-9-16(23)12-15/h5-12,14,20-21,24,26H,13H2,1-4H3.
What are the key properties of 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol has a molecular weight of 354.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 68906978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).