3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid

C16H13NO5S — CID 68838365

IUPAC3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccc3[nH]ccc3c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C16H13NO5S/c1-8-13(22-7-12(18)19)15(16(20)21)23-14(8)10-2-3-11-9(6-10)4-5-17-11/h2-6,17H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyJAPWGZYPVQEGHD-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.37
Rot. Bonds5

About 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid (PubChem CID 68838365) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid
PubChem CID68838365
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccc3[nH]ccc3c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C16H13NO5S/c1-8-13(22-7-12(18)19)15(16(20)21)23-14(8)10-2-3-11-9(6-10)4-5-17-11/h2-6,17H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyJAPWGZYPVQEGHD-UHFFFAOYSA-N
XLogP3.37
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid (CID 68838365) is 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2ccc3[nH]ccc3c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is JAPWGZYPVQEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-8-13(22-7-12(18)19)15(16(20)21)23-14(8)10-2-3-11-9(6-10)4-5-17-11/h2-6,17H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68838365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).