3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

C26H25FN2O3 — CID 10296466

IUPAC3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4ccco4)c4cc(F)ccc34)CC2)c1
InChIInChI=1S/C26H25FN2O3/c27-21-6-7-23-24(17-29(25(23)14-21)16-22-5-2-12-32-22)19-8-10-28(11-9-19)15-18-3-1-4-20(13-18)26(30)31/h1-7,12-14,17,19H,8-11,15-16H2,(H,30,31)
InChIKeyVVVPKNBKKVGTKA-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.50
Rot. Bonds6

About 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10296466) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10296466
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4ccco4)c4cc(F)ccc34)CC2)c1
InChIInChI=1S/C26H25FN2O3/c27-21-6-7-23-24(17-29(25(23)14-21)16-22-5-2-12-32-22)19-8-10-28(11-9-19)15-18-3-1-4-20(13-18)26(30)31/h1-7,12-14,17,19H,8-11,15-16H2,(H,30,31)
InChIKeyVVVPKNBKKVGTKA-UHFFFAOYSA-N
XLogP5.50
TPSA58.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10296466) is 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccco4)c4cc(F)ccc34)CC2)c1.
What is the InChIKey of 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is VVVPKNBKKVGTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c27-21-6-7-23-24(17-29(25(23)14-21)16-22-5-2-12-32-22)19-8-10-28(11-9-19)15-18-3-1-4-20(13-18)26(30)31/h1-7,12-14,17,19H,8-11,15-16H2,(H,30,31).
What are the key properties of 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 432.50 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-fluoro-1-(furan-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10296466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).