2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid

C13H16N2O2 — CID 82163667

IUPAC2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid
SMILESCN(C)CCn1cc2ccc(C(=O)O)cc2c1
InChIInChI=1S/C13H16N2O2/c1-14(2)5-6-15-8-11-4-3-10(13(16)17)7-12(11)9-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyVAXXUICHRXNYOX-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.90
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid

2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid (PubChem CID 82163667) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid
PubChem CID82163667
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid
SMILESCN(C)CCn1cc2ccc(C(=O)O)cc2c1
InChIInChI=1S/C13H16N2O2/c1-14(2)5-6-15-8-11-4-3-10(13(16)17)7-12(11)9-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyVAXXUICHRXNYOX-UHFFFAOYSA-N
XLogP1.90
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10454432
4-(7,7,10,10-Tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10479804
3-Oxo-2-(pyridin-4-ylmethyl)isoindoline-4-carboxylic acid
CID 653954
1,3-dioxo-2-(pyridin-3-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 775580
4-(1H-pyrrol-1-ylmethyl)benzoic acid
CID 957070
Isoquinoline-7-carboxylic acid
CID 18468721
1-Methyl-1H-Indole-4-Carboxylic Acid
CID 14987287
3-(1-Methylpyrrol-2-yl)benzoic acid
CID 70868807
3-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 44392599
1-cyclohexyl-3-methyl-2-(pyridin-2-yl)-1H-indole-5-carboxylic acid
CID 44416835
11-(1-Methyl-piperidin-4-ylidene)-11H-benzo[d]pyrrolo[1,2-a]azepine-9-carboxylic acid
CID 12909389
1-(2,6-dimethylbenzyl)-3-methyl-1H-indole-6-carboxylic acid
CID 60152006

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid (CID 82163667) is 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid is CN(C)CCn1cc2ccc(C(=O)O)cc2c1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid?
The InChIKey is VAXXUICHRXNYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14(2)5-6-15-8-11-4-3-10(13(16)17)7-12(11)9-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid?
2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 82163667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).