3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid

C26H25ClN2O2S — CID 10205121

IUPAC3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ccccc34)CC2)c1
InChIInChI=1S/C26H25ClN2O2S/c27-25-9-8-21(32-25)16-29-17-23(22-6-1-2-7-24(22)29)19-10-12-28(13-11-19)15-18-4-3-5-20(14-18)26(30)31/h1-9,14,17,19H,10-13,15-16H2,(H,30,31)
InChIKeyKOKZGSUQOORKGT-UHFFFAOYSA-N
MW465.02 g/mol
LogP6.48
Rot. Bonds6

About 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10205121) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10205121
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ccccc34)CC2)c1
InChIInChI=1S/C26H25ClN2O2S/c27-25-9-8-21(32-25)16-29-17-23(22-6-1-2-7-24(22)29)19-10-12-28(13-11-19)15-18-4-3-5-20(14-18)26(30)31/h1-9,14,17,19H,10-13,15-16H2,(H,30,31)
InChIKeyKOKZGSUQOORKGT-UHFFFAOYSA-N
XLogP6.48
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

5-(5-Chlorothiophen-2-yl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252840
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
5-{4-[1-(5-chlorothiophen-2-ylmethyl)-6-fluoro-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid
CID 10279311
5-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-2-methoxy-benzoic acid
CID 44392588
3-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 44392599
Sodium 5-[6-chloro-3-(2-methylpropyl)indol-1-yl]thiophene-2-carboxylate
CID 44448980
2-[(2-Chlorophenyl)-[2-(1-methylpyrrolidin-2-yl)ethoxy]methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 145992575
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid
CID 162669933
3-[[5-(6-Chloro-2-quinolyl)indol-1-yl]methyl]benzoic acid
CID 53345610
5-(3-Cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid
CID 51353127
4-(3-Cyano-5-thiophen-2-ylindol-1-yl)benzoic acid
CID 58437368
3-((6-Chloro-7-fluoro-2-methyl-1-(2-oxo-2-(3-(pyridin-4-ylmethyl)pyrrolidin-1-yl)ethyl)-1H-indol-3-yl)thio)benzoic acid
CID 117979213

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10205121) is 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ccccc34)CC2)c1.
What is the InChIKey of 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is KOKZGSUQOORKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c27-25-9-8-21(32-25)16-29-17-23(22-6-1-2-7-24(22)29)19-10-12-28(13-11-19)15-18-4-3-5-20(14-18)26(30)31/h1-9,14,17,19H,10-13,15-16H2,(H,30,31).
What are the key properties of 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 465.02 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[(5-chlorothiophen-2-yl)methyl]indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10205121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).