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

C27H27FN2O2S — CID 10139611

IUPAC3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(CCc4cccs4)c4cc(F)ccc34)CC2)c1
InChIInChI=1S/C27H27FN2O2S/c28-22-6-7-24-25(18-30(26(24)16-22)13-10-23-5-2-14-33-23)20-8-11-29(12-9-20)17-19-3-1-4-21(15-19)27(31)32/h1-7,14-16,18,20H,8-13,17H2,(H,31,32)
InChIKeyRZTOPZNVTKZXML-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.16
Rot. Bonds7

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

3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10139611) has the molecular formula C27H27FN2O2S and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10139611
Molecular FormulaC27H27FN2O2S
Molecular Weight462.59 g/mol
Exact Mass462.18
IUPAC Name3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(CCc4cccs4)c4cc(F)ccc34)CC2)c1
InChIInChI=1S/C27H27FN2O2S/c28-22-6-7-24-25(18-30(26(24)16-22)13-10-23-5-2-14-33-23)20-8-11-29(12-9-20)17-19-3-1-4-21(15-19)27(31)32/h1-7,14-16,18,20H,8-13,17H2,(H,31,32)
InChIKeyRZTOPZNVTKZXML-UHFFFAOYSA-N
XLogP6.16
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
3-[2-(4-Methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 46911331
3-[2-[(4-Methylcyclohexylidene)methyl]-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 49863000
5-[4-(6-fluoro-1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]-2-methoxybenzoic acid
CID 10162727
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
2-methoxy-5-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]benzoic acid
CID 10226501
4-[2-Ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid
CID 11952526
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
CID 162659862
3-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 11212029
5-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-fluorobenzoic acid
CID 11247290
3-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 44392599

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10139611) is 3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3cn(CCc4cccs4)c4cc(F)ccc34)CC2)c1.
What is the InChIKey of 3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is RZTOPZNVTKZXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2S/c28-22-6-7-24-25(18-30(26(24)16-22)13-10-23-5-2-14-33-23)20-8-11-29(12-9-20)17-19-3-1-4-21(15-19)27(31)32/h1-7,14-16,18,20H,8-13,17H2,(H,31,32).
What are the key properties of 3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[6-fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 462.59 g/mol, XLogP of 6.16, 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-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10139611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).