2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid

C13H16N2O2 — CID 117176930

IUPAC2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid
SMILESCN(C)Cc1cc2cc(C(=O)O)ccc2n1C
InChIInChI=1S/C13H16N2O2/c1-14(2)8-11-7-10-6-9(13(16)17)4-5-12(10)15(11)3/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyKLFYKKZCCAHSFF-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.94
Rot. Bonds3

About 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid

2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid (PubChem CID 117176930) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid
PubChem CID117176930
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid
SMILESCN(C)Cc1cc2cc(C(=O)O)ccc2n1C
InChIInChI=1S/C13H16N2O2/c1-14(2)8-11-7-10-6-9(13(16)17)4-5-12(10)15(11)3/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyKLFYKKZCCAHSFF-UHFFFAOYSA-N
XLogP1.94
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-1-methylindole-5-carboxylic acid
CID 83832423
2-[(dimethylamino)methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 83967736
2-(azepan-1-ylmethyl)-1-methylindole-5-carboxylic acid
CID 117176936
1-methyl-2-pentadecylindole-5-carboxylic acid
CID 12797267
5-cyclopropyl-6-[2-[(dimethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71285334
6-[2-[(dimethylamino)methyl]-1-methylindol-5-yl]-5-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
CID 118950983
CID 175926008
CID 175926008
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid
CID 69315293
1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid
CID 117177444

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid (CID 117176930) is 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid is CN(C)Cc1cc2cc(C(=O)O)ccc2n1C.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is KLFYKKZCCAHSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14(2)8-11-7-10-6-9(13(16)17)4-5-12(10)15(11)3/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid?
2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 117176930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).