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

C28H29FN2O3S — CID 10163577

IUPAC5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(CCc4ccsc4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIInChI=1S/C28H29FN2O3S/c1-34-27-5-2-20(14-24(27)28(32)33)16-30-10-7-21(8-11-30)25-17-31(12-6-19-9-13-35-18-19)26-15-22(29)3-4-23(25)26/h2-5,9,13-15,17-18,21H,6-8,10-12,16H2,1H3,(H,32,33)
InChIKeyHUYSKCNNHCZXOK-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.17
Rot. Bonds8

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

5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 10163577) 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-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID10163577
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC Name5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(CCc4ccsc4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIInChI=1S/C28H29FN2O3S/c1-34-27-5-2-20(14-24(27)28(32)33)16-30-10-7-21(8-11-30)25-17-31(12-6-19-9-13-35-18-19)26-15-22(29)3-4-23(25)26/h2-5,9,13-15,17-18,21H,6-8,10-12,16H2,1H3,(H,32,33)
InChIKeyHUYSKCNNHCZXOK-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 10163577) is 5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCC(c3cn(CCc4ccsc4)c4cc(F)ccc34)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is HUYSKCNNHCZXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-34-27-5-2-20(14-24(27)28(32)33)16-30-10-7-21(8-11-30)25-17-31(12-6-19-9-13-35-18-19)26-15-22(29)3-4-23(25)26/h2-5,9,13-15,17-18,21H,6-8,10-12,16H2,1H3,(H,32,33).
What are the key properties of 5-[[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-[6-fluoro-1-(2-thiophen-3-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-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 10163577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).