3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol

C26H26FNO5 — CID 54766404

IUPAC3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol
SMILESOCC(O)Cc1cn(CC(O)CO)c2ccc(-c3ccc(Oc4ccc(F)cc4)cc3)cc12
InChIInChI=1S/C26H26FNO5/c27-20-4-8-24(9-5-20)33-23-6-1-17(2-7-23)18-3-10-26-25(12-18)19(11-21(31)15-29)13-28(26)14-22(32)16-30/h1-10,12-13,21-22,29-32H,11,14-16H2
InChIKeyRVRGUVSFCNWACK-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.49
Rot. Bonds9

About 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol

3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol (PubChem CID 54766404) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol
PubChem CID54766404
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol
SMILESOCC(O)Cc1cn(CC(O)CO)c2ccc(-c3ccc(Oc4ccc(F)cc4)cc3)cc12
InChIInChI=1S/C26H26FNO5/c27-20-4-8-24(9-5-20)33-23-6-1-17(2-7-23)18-3-10-26-25(12-18)19(11-21(31)15-29)13-28(26)14-22(32)16-30/h1-10,12-13,21-22,29-32H,11,14-16H2
InChIKeyRVRGUVSFCNWACK-UHFFFAOYSA-N
XLogP3.49
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol?
The IUPAC name of 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol (CID 54766404) is 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol.
What is the SMILES notation for 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol?
The canonical SMILES for 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol is OCC(O)Cc1cn(CC(O)CO)c2ccc(-c3ccc(Oc4ccc(F)cc4)cc3)cc12.
What is the InChIKey of 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol?
The InChIKey is RVRGUVSFCNWACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5/c27-20-4-8-24(9-5-20)33-23-6-1-17(2-7-23)18-3-10-26-25(12-18)19(11-21(31)15-29)13-28(26)14-22(32)16-30/h1-10,12-13,21-22,29-32H,11,14-16H2.
What are the key properties of 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol?
3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol has a molecular weight of 451.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydroxypropyl)-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol is sourced from PubChem (CID 54766404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).