5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

C25H29FN2O4 — CID 10003369

IUPAC5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccc(F)cc21
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
MW440.52 g/mol
LogP4.51
Rot. Bonds8

About 5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 10003369) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 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)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID10003369
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccc(F)cc21
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
XLogP4.51
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-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)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is COCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccc(F)cc21.
What is the InChIKey of 5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-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)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 10003369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).