1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid

C13H13NO4 — CID 83948184

IUPAC1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2cc(C)n(CC(=O)O)c12
InChIInChI=1S/C13H13NO4/c1-7-3-10(13(17)18)5-9-4-8(2)14(12(7)9)6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySMLFJVWUYITDCY-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.04
Rot. Bonds3

About 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid

1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid (PubChem CID 83948184) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid
PubChem CID83948184
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2cc(C)n(CC(=O)O)c12
InChIInChI=1S/C13H13NO4/c1-7-3-10(13(17)18)5-9-4-8(2)14(12(7)9)6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySMLFJVWUYITDCY-UHFFFAOYSA-N
XLogP2.04
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid (CID 83948184) is 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid is Cc1cc(C(=O)O)cc2cc(C)n(CC(=O)O)c12.
What is the InChIKey of 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid?
The InChIKey is SMLFJVWUYITDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-3-10(13(17)18)5-9-4-8(2)14(12(7)9)6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid?
1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 83948184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).