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

C24H27FN2O3 — CID 11212029

IUPAC3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccc(F)cc21
InChIInChI=1S/C24H27FN2O3/c1-30-12-11-27-16-22(21-6-5-20(25)14-23(21)27)18-7-9-26(10-8-18)15-17-3-2-4-19(13-17)24(28)29/h2-6,13-14,16,18H,7-12,15H2,1H3,(H,28,29)
InChIKeyZPJLZUVFWGUUTM-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.50
Rot. Bonds7

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

3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 11212029) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID11212029
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccc(F)cc21
InChIInChI=1S/C24H27FN2O3/c1-30-12-11-27-16-22(21-6-5-20(25)14-23(21)27)18-7-9-26(10-8-18)15-17-3-2-4-19(13-17)24(28)29/h2-6,13-14,16,18H,7-12,15H2,1H3,(H,28,29)
InChIKeyZPJLZUVFWGUUTM-UHFFFAOYSA-N
XLogP4.50
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.50
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-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 11212029) is 3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is COCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccc(F)cc21.
What is the InChIKey of 3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ZPJLZUVFWGUUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-30-12-11-27-16-22(21-6-5-20(25)14-23(21)27)18-7-9-26(10-8-18)15-17-3-2-4-19(13-17)24(28)29/h2-6,13-14,16,18H,7-12,15H2,1H3,(H,28,29).
What are the key properties of 3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 410.49 g/mol, XLogP of 4.50, 7 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-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11212029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).