3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid

C13H11NO4 — CID 176541677

IUPAC3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid
SMILESCCOC1=C(C(=O)O)N=c2ccc(=C=O)c(C)c21
InChIInChI=1S/C13H11NO4/c1-3-18-12-10-7(2)8(6-15)4-5-9(10)14-11(12)13(16)17/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyRMIPPSHUUPDUSB-UHFFFAOYSA-N
MW245.23 g/mol
LogP-0.08
Rot. Bonds3

About 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid

3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid (PubChem CID 176541677) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid
PubChem CID176541677
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid
SMILESCCOC1=C(C(=O)O)N=c2ccc(=C=O)c(C)c21
InChIInChI=1S/C13H11NO4/c1-3-18-12-10-7(2)8(6-15)4-5-9(10)14-11(12)13(16)17/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyRMIPPSHUUPDUSB-UHFFFAOYSA-N
XLogP-0.08
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid?
The IUPAC name of 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid (CID 176541677) is 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid is CCOC1=C(C(=O)O)N=c2ccc(=C=O)c(C)c21.
What is the InChIKey of 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid?
The InChIKey is RMIPPSHUUPDUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-3-18-12-10-7(2)8(6-15)4-5-9(10)14-11(12)13(16)17/h4-5H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid?
3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid is sourced from PubChem (CID 176541677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).