3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid

C16H20N2O3S — CID 84818082

IUPAC3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(C1NCCS1)cn2CCC(=O)O
InChIInChI=1S/C16H20N2O3S/c1-2-21-11-3-4-14-12(9-11)13(16-17-6-8-22-16)10-18(14)7-5-15(19)20/h3-4,9-10,16-17H,2,5-8H2,1H3,(H,19,20)
InChIKeyPFBOSQSOJYIERF-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.85
Rot. Bonds6

About 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid

3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid (PubChem CID 84818082) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid
PubChem CID84818082
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(C1NCCS1)cn2CCC(=O)O
InChIInChI=1S/C16H20N2O3S/c1-2-21-11-3-4-14-12(9-11)13(16-17-6-8-22-16)10-18(14)7-5-15(19)20/h3-4,9-10,16-17H,2,5-8H2,1H3,(H,19,20)
InChIKeyPFBOSQSOJYIERF-UHFFFAOYSA-N
XLogP2.85
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methyl-5-propan-2-yloxyindol-1-yl)propanoic acid
CID 82500856
1-(5-ethoxy-1-methylindol-3-yl)propan-2-one
CID 82495412
3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
CID 51717574
1-(2-ethoxyethyl)-5-methoxy-3-piperidin-4-ylindole
CID 11174156
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
6-ethoxy-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-4-one
CID 30133978
3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid
CID 70351906
3-(5-bromo-3-methylindol-1-yl)propanoic acid
CID 82502249
6-ethoxy-1-methyl-3-(4-methylpiperazine-1-carbonyl)quinolin-4-one
CID 30133993
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
ethyl 4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidine-1-carboxylate
CID 11268835
6-ethoxy-1-methyl-4-oxo-N-phenylquinoline-3-carboxamide
CID 30133870

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid (CID 84818082) is 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid is CCOc1ccc2c(c1)c(C1NCCS1)cn2CCC(=O)O.
What is the InChIKey of 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid?
The InChIKey is PFBOSQSOJYIERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-21-11-3-4-14-12(9-11)13(16-17-6-8-22-16)10-18(14)7-5-15(19)20/h3-4,9-10,16-17H,2,5-8H2,1H3,(H,19,20).
What are the key properties of 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid?
3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid has a molecular weight of 320.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-3-(1,3-thiazolidin-2-yl)indol-1-yl]propanoic acid is sourced from PubChem (CID 84818082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).