2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

C27H26FN3O2 — CID 10275229

IUPAC2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(CN2CCC(c3cn(Cc4ccncc4)c4ccccc34)CC2)ccc1F
InChIInChI=1S/C27H26FN3O2/c28-25-6-5-20(15-23(25)27(32)33)16-30-13-9-21(10-14-30)24-18-31(17-19-7-11-29-12-8-19)26-4-2-1-3-22(24)26/h1-8,11-12,15,18,21H,9-10,13-14,16-17H2,(H,32,33)
InChIKeyTYIFBHUOYJAIRP-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.30
Rot. Bonds6

About 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10275229) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10275229
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(CN2CCC(c3cn(Cc4ccncc4)c4ccccc34)CC2)ccc1F
InChIInChI=1S/C27H26FN3O2/c28-25-6-5-20(15-23(25)27(32)33)16-30-13-9-21(10-14-30)24-18-31(17-19-7-11-29-12-8-19)26-4-2-1-3-22(24)26/h1-8,11-12,15,18,21H,9-10,13-14,16-17H2,(H,32,33)
InChIKeyTYIFBHUOYJAIRP-UHFFFAOYSA-N
XLogP5.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10275229) is 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cc(CN2CCC(c3cn(Cc4ccncc4)c4ccccc34)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is TYIFBHUOYJAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c28-25-6-5-20(15-23(25)27(32)33)16-30-13-9-21(10-14-30)24-18-31(17-19-7-11-29-12-8-19)26-4-2-1-3-22(24)26/h1-8,11-12,15,18,21H,9-10,13-14,16-17H2,(H,32,33).
What are the key properties of 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 443.52 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10275229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).