2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol

C23H33FN2O6 — CID 18440754

IUPAC2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol
SMILESOCC(O)(CO)OCCN1CCC(c2cn(CCC3OCCO3)c3cc(F)ccc23)CC1
InChIInChI=1S/C23H33FN2O6/c24-18-1-2-19-20(14-26(21(19)13-18)8-5-22-30-11-12-31-22)17-3-6-25(7-4-17)9-10-32-23(29,15-27)16-28/h1-2,13-14,17,22,27-29H,3-12,15-16H2
InChIKeyGUDAUDFBBLXPNK-UHFFFAOYSA-N
MW452.52 g/mol
LogP1.41
Rot. Bonds10

About 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol

2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol (PubChem CID 18440754) has the molecular formula C23H33FN2O6 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol.

Molecular Properties

Compound Name2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol
PubChem CID18440754
Molecular FormulaC23H33FN2O6
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol
SMILESOCC(O)(CO)OCCN1CCC(c2cn(CCC3OCCO3)c3cc(F)ccc23)CC1
InChIInChI=1S/C23H33FN2O6/c24-18-1-2-19-20(14-26(21(19)13-18)8-5-22-30-11-12-31-22)17-3-6-25(7-4-17)9-10-32-23(29,15-27)16-28/h1-2,13-14,17,22,27-29H,3-12,15-16H2
InChIKeyGUDAUDFBBLXPNK-UHFFFAOYSA-N
XLogP1.41
TPSA96.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol?
The IUPAC name of 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol (CID 18440754) is 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol.
What is the SMILES notation for 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol?
The canonical SMILES for 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol is OCC(O)(CO)OCCN1CCC(c2cn(CCC3OCCO3)c3cc(F)ccc23)CC1.
What is the InChIKey of 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol?
The InChIKey is GUDAUDFBBLXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O6/c24-18-1-2-19-20(14-26(21(19)13-18)8-5-22-30-11-12-31-22)17-3-6-25(7-4-17)9-10-32-23(29,15-27)16-28/h1-2,13-14,17,22,27-29H,3-12,15-16H2.
What are the key properties of 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol?
2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol has a molecular weight of 452.52 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-[2-(1,3-dioxolan-2-yl)ethyl]-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]propane-1,2,3-triol is sourced from PubChem (CID 18440754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).