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

C28H29FN2O3S — CID 10228343

IUPAC5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(CCc4cccs4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIInChI=1S/C28H29FN2O3S/c1-34-27-7-4-19(15-24(27)28(32)33)17-30-11-8-20(9-12-30)25-18-31(13-10-22-3-2-14-35-22)26-16-21(29)5-6-23(25)26/h2-7,14-16,18,20H,8-13,17H2,1H3,(H,32,33)
InChIKeyJIBICPORBURVDT-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.17
Rot. Bonds8

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

5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 10228343) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is 5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID10228343
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC Name5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(CCc4cccs4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIInChI=1S/C28H29FN2O3S/c1-34-27-7-4-19(15-24(27)28(32)33)17-30-11-8-20(9-12-30)25-18-31(13-10-22-3-2-14-35-22)26-16-21(29)5-6-23(25)26/h2-7,14-16,18,20H,8-13,17H2,1H3,(H,32,33)
InChIKeyJIBICPORBURVDT-UHFFFAOYSA-N
XLogP6.17
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.17
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-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 10228343) is 5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCC(c3cn(CCc4cccs4)c4cc(F)ccc34)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is JIBICPORBURVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-34-27-7-4-19(15-24(27)28(32)33)17-30-11-8-20(9-12-30)25-18-31(13-10-22-3-2-14-35-22)26-16-21(29)5-6-23(25)26/h2-7,14-16,18,20H,8-13,17H2,1H3,(H,32,33).
What are the key properties of 5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 492.62 g/mol, XLogP of 6.17, 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-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 10228343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).