2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile

C18H16N2O3 — CID 75432801

IUPAC2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)COc1cccc2[nH]ccc12
InChIInChI=1S/C18H16N2O3/c19-10-13-4-1-2-6-17(13)22-11-14(21)12-23-18-7-3-5-16-15(18)8-9-20-16/h1-9,14,20-21H,11-12H2
InChIKeyVGGCKMILNLVDLD-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.86
Rot. Bonds6

About 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile

2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile (PubChem CID 75432801) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
PubChem CID75432801
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)COc1cccc2[nH]ccc12
InChIInChI=1S/C18H16N2O3/c19-10-13-4-1-2-6-17(13)22-11-14(21)12-23-18-7-3-5-16-15(18)8-9-20-16/h1-9,14,20-21H,11-12H2
InChIKeyVGGCKMILNLVDLD-UHFFFAOYSA-N
XLogP2.86
TPSA78.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 99850511
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(1H-indol-4-yloxy)propan-2-ol
CID 166212862
1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol
CID 109413074
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile (CID 75432801) is 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile is N#Cc1ccccc1OCC(O)COc1cccc2[nH]ccc12.
What is the InChIKey of 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile?
The InChIKey is VGGCKMILNLVDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c19-10-13-4-1-2-6-17(13)22-11-14(21)12-23-18-7-3-5-16-15(18)8-9-20-16/h1-9,14,20-21H,11-12H2.
What are the key properties of 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile?
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile is sourced from PubChem (CID 75432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).