1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile

C18H15FN2O2 — CID 68907607

IUPAC1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2C(c1cccc(F)c1)C(O)CO
InChIInChI=1S/C18H15FN2O2/c19-14-5-1-3-12(9-14)18(17(23)11-22)21-8-7-15-13(10-20)4-2-6-16(15)21/h1-9,17-18,22-23H,11H2
InChIKeyVLDBXZIRKPIVJT-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.59
Rot. Bonds4

About 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile

1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile (PubChem CID 68907607) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile
PubChem CID68907607
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2C(c1cccc(F)c1)C(O)CO
InChIInChI=1S/C18H15FN2O2/c19-14-5-1-3-12(9-14)18(17(23)11-22)21-8-7-15-13(10-20)4-2-6-16(15)21/h1-9,17-18,22-23H,11H2
InChIKeyVLDBXZIRKPIVJT-UHFFFAOYSA-N
XLogP2.59
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(4-methylindol-1-yl)propan-2-ol
CID 45483063
(2S,3S)-3-[3-(2-chlorophenyl)indol-1-yl]-3-(3-fluorophenyl)propane-1,2-diol
CID 68902935
(2S,3S)-3-(3-fluorophenyl)-3-(5-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159890
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 68905662
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
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-ylindol-1-yl)propan-2-ol
CID 25253859
1-[(2,4-difluorophenyl)methyl]indole-4-carbonitrile
CID 107919059
1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906978
1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile
CID 86612754

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile?
The IUPAC name of 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile (CID 68907607) is 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile?
The canonical SMILES for 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile is N#Cc1cccc2c1ccn2C(c1cccc(F)c1)C(O)CO.
What is the InChIKey of 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile?
The InChIKey is VLDBXZIRKPIVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c19-14-5-1-3-12(9-14)18(17(23)11-22)21-8-7-15-13(10-20)4-2-6-16(15)21/h1-9,17-18,22-23H,11H2.
What are the key properties of 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile?
1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile has a molecular weight of 310.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile is sourced from PubChem (CID 68907607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).