5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid

C25H29FN2O4 — CID 10003369

IUPAC5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOCCN1C=C(C2=C1C=C(C=C2)F)C3CCN(CC3)CC4=CC(=C(C=C4)OC)C(=O)O
InChIInChI=1S/C25H29FN2O4/c1-31-12-11-28-16-22(20-5-4-19(26)14-23(20)28)18-7-9-27(10-8-18)15-17-3-6-24(32-2)21(13-17)25(29)30/h3-6,13-14,16,18H,7-12,15H2,1-2H3,(H,29,30)
InChIKeyFLBZQKOWWVQHOV-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.20
Rot. Bonds8

About 5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid

5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid (PubChem CID 10003369) has the molecular formula C25H29FN2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid
PubChem CID10003369
Molecular FormulaC25H29FN2O4
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOCCN1C=C(C2=C1C=C(C=C2)F)C3CCN(CC3)CC4=CC(=C(C=C4)OC)C(=O)O
InChIInChI=1S/C25H29FN2O4/c1-31-12-11-28-16-22(20-5-4-19(26)14-23(20)28)18-7-9-27(10-8-18)15-17-3-6-24(32-2)21(13-17)25(29)30/h3-6,13-14,16,18H,7-12,15H2,1-2H3,(H,29,30)
InChIKeyFLBZQKOWWVQHOV-UHFFFAOYSA-N
XLogP1.20
TPSA63.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity615

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid?
The IUPAC name of 5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid (CID 10003369) is 5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid?
The canonical SMILES for 5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid is COCCN1C=C(C2=C1C=C(C=C2)F)C3CCN(CC3)CC4=CC(=C(C=C4)OC)C(=O)O.
What is the InChIKey of 5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid?
The InChIKey is FLBZQKOWWVQHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-31-12-11-28-16-22(20-5-4-19(26)14-23(20)28)18-7-9-27(10-8-18)15-17-3-6-24(32-2)21(13-17)25(29)30/h3-6,13-14,16,18H,7-12,15H2,1-2H3,(H,29,30).
What are the key properties of 5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid?
5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid has a molecular weight of 440.50 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid is sourced from PubChem (CID 10003369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).