4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid

C21H14N2O3S — CID 58437300

IUPAC4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3ccsc3)cc12
InChIInChI=1S/C21H14N2O3S/c22-10-16-11-23(17-3-1-15(2-4-17)21(24)25)20-6-5-18(9-19(16)20)26-12-14-7-8-27-13-14/h1-9,11,13H,12H2,(H,24,25)
InChIKeyRFEYZASUPUBXOM-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.84
Rot. Bonds5

About 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid

4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid (PubChem CID 58437300) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid
PubChem CID58437300
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC Name4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3ccsc3)cc12
InChIInChI=1S/C21H14N2O3S/c22-10-16-11-23(17-3-1-15(2-4-17)21(24)25)20-6-5-18(9-19(16)20)26-12-14-7-8-27-13-14/h1-9,11,13H,12H2,(H,24,25)
InChIKeyRFEYZASUPUBXOM-UHFFFAOYSA-N
XLogP4.84
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid (CID 58437300) is 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3ccsc3)cc12.
What is the InChIKey of 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid?
The InChIKey is RFEYZASUPUBXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S/c22-10-16-11-23(17-3-1-15(2-4-17)21(24)25)20-6-5-18(9-19(16)20)26-12-14-7-8-27-13-14/h1-9,11,13H,12H2,(H,24,25).
What are the key properties of 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid?
4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid has a molecular weight of 374.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid is sourced from PubChem (CID 58437300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).