4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid

C21H14N2O3S — CID 58437216

IUPAC4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3cccs3)cc12
InChIInChI=1S/C21H14N2O3S/c22-11-15-12-23(16-5-3-14(4-6-16)21(24)25)20-8-7-17(10-19(15)20)26-13-18-2-1-9-27-18/h1-10,12H,13H2,(H,24,25)
InChIKeyYXFWLSVWSAXUJP-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.84
Rot. Bonds5

About 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid

4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid (PubChem CID 58437216) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid
PubChem CID58437216
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC Name4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3cccs3)cc12
InChIInChI=1S/C21H14N2O3S/c22-11-15-12-23(16-5-3-14(4-6-16)21(24)25)20-8-7-17(10-19(15)20)26-13-18-2-1-9-27-18/h1-10,12H,13H2,(H,24,25)
InChIKeyYXFWLSVWSAXUJP-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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Related Compounds

2-(2-(4-(1-(thiophen-2-ylmethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 10204866
2-methoxy-5-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]benzoic acid
CID 10226501
4-(4-Benzyloxy-3-cyanoindol-1-yl)benzoic acid
CID 25051856
6-[(5-Methoxy-2-thiophen-3-ylindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 50907864
4-[3-Cyano-5-(2-hydroxyethoxy)indol-1-yl]benzoic acid
CID 58437235
4-[3-Cyano-5-(3-methoxyphenyl)indol-1-yl]benzoic acid
CID 58437258
4-(3-Cyano-5-phenylmethoxyindol-1-yl)benzoic acid
CID 58437262
4-[3-Cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437290
4-[3-Cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid
CID 58437300
4-[3-Cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid
CID 58437332
4-(3-Cyano-5-propan-2-yloxyindol-1-yl)-2-hydroxybenzoic acid
CID 58437354
4-(3-Cyano-5-thiophen-2-ylindol-1-yl)benzoic acid
CID 58437368

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid (CID 58437216) is 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3cccs3)cc12.
What is the InChIKey of 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid?
The InChIKey is YXFWLSVWSAXUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S/c22-11-15-12-23(16-5-3-14(4-6-16)21(24)25)20-8-7-17(10-19(15)20)26-13-18-2-1-9-27-18/h1-10,12H,13H2,(H,24,25).
What are the key properties of 4-[3-cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid?
4-[3-cyano-5-(thiophen-2-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-2-ylmethoxy)indol-1-yl]benzoic acid is sourced from PubChem (CID 58437216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).