6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid

C20H16N2O4 — CID 167250454

IUPAC6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid
SMILESCC1(C)C(C(=O)O)=Nc2cc(C3=Nc4cccc(C(=O)O)c4C3)ccc21
InChIInChI=1S/C20H16N2O4/c1-20(2)13-7-6-10(8-16(13)22-17(20)19(25)26)15-9-12-11(18(23)24)4-3-5-14(12)21-15/h3-8H,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyWETKQAQQCJERNY-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.51
Rot. Bonds3

About 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid

6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid (PubChem CID 167250454) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid
PubChem CID167250454
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid
SMILESCC1(C)C(C(=O)O)=Nc2cc(C3=Nc4cccc(C(=O)O)c4C3)ccc21
InChIInChI=1S/C20H16N2O4/c1-20(2)13-7-6-10(8-16(13)22-17(20)19(25)26)15-9-12-11(18(23)24)4-3-5-14(12)21-15/h3-8H,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyWETKQAQQCJERNY-UHFFFAOYSA-N
XLogP3.51
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid?
The IUPAC name of 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid (CID 167250454) is 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid.
What is the SMILES notation for 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid?
The canonical SMILES for 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid is CC1(C)C(C(=O)O)=Nc2cc(C3=Nc4cccc(C(=O)O)c4C3)ccc21.
What is the InChIKey of 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid?
The InChIKey is WETKQAQQCJERNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-20(2)13-7-6-10(8-16(13)22-17(20)19(25)26)15-9-12-11(18(23)24)4-3-5-14(12)21-15/h3-8H,9H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid?
6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-carboxy-3H-indol-2-yl)-3,3-dimethylindole-2-carboxylic acid is sourced from PubChem (CID 167250454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).