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

C26H26N2O2S — CID 10202996

IUPAC3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)c1
InChIInChI=1S/C26H26N2O2S/c29-26(30)21-6-3-5-19(15-21)16-27-12-10-20(11-13-27)24-18-28(17-22-7-4-14-31-22)25-9-2-1-8-23(24)25/h1-9,14-15,18,20H,10-13,16-17H2,(H,29,30)
InChIKeyIZCYYVKHBBLUDY-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.83
Rot. Bonds6

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

3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10202996) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10202996
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)c1
InChIInChI=1S/C26H26N2O2S/c29-26(30)21-6-3-5-19(15-21)16-27-12-10-20(11-13-27)24-18-28(17-22-7-4-14-31-22)25-9-2-1-8-23(24)25/h1-9,14-15,18,20H,10-13,16-17H2,(H,29,30)
InChIKeyIZCYYVKHBBLUDY-UHFFFAOYSA-N
XLogP5.83
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Thieno[2,3-c]pyridine-2-carboxylic acid,4-[1,1'-biphenyl]-3-yl-
CID 25218750
5-Thiophen-3-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252996
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
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(3-thienyl)indole-6-carboxylic acid
CID 10001609
5-[4-(6-fluoro-1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]-2-methoxybenzoic acid
CID 10162727
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10202996) is 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)c1.
What is the InChIKey of 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is IZCYYVKHBBLUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c29-26(30)21-6-3-5-19(15-21)16-27-12-10-20(11-13-27)24-18-28(17-22-7-4-14-31-22)25-9-2-1-8-23(24)25/h1-9,14-15,18,20H,10-13,16-17H2,(H,29,30).
What are the key properties of 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 430.57 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10202996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).