1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid

C13H16N2O2 — CID 68901983

IUPAC1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid
SMILESCNCc1c(C)n(C)c2cc(C(=O)O)ccc12
InChIInChI=1S/C13H16N2O2/c1-8-11(7-14-2)10-5-4-9(13(16)17)6-12(10)15(8)3/h4-6,14H,7H2,1-3H3,(H,16,17)
InChIKeyAJMHLFOKGSRCBH-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.90
Rot. Bonds3

About 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid

1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid (PubChem CID 68901983) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid
PubChem CID68901983
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid
SMILESCNCc1c(C)n(C)c2cc(C(=O)O)ccc12
InChIInChI=1S/C13H16N2O2/c1-8-11(7-14-2)10-5-4-9(13(16)17)6-12(10)15(8)3/h4-6,14H,7H2,1-3H3,(H,16,17)
InChIKeyAJMHLFOKGSRCBH-UHFFFAOYSA-N
XLogP1.90
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166836
ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166835
1-(5-chloro-1,2-dimethylindol-3-yl)-N-methylmethanamine
CID 82494517
1-(1,2-dimethyl-5-phenylindol-3-yl)-N-methylmethanamine
CID 82501498
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
1-methyl-2,4-dioxo-3,1-benzoxazine-7-carboxylic acid
CID 130298853
N-[(1,2-dimethylindol-3-yl)methyl]-2,2-dimethylpropanamide
CID 110782396
2-[5-[[6-[(4-tert-butylphenyl)methylcarbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]acetic acid
CID 171845727
1-(2-aminoethyl)-3-methylindole-6-carboxylic acid
CID 83946650
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
methane;4-(methylaminomethyl)benzoic acid
CID 159753139

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid?
The IUPAC name of 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid (CID 68901983) is 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid is CNCc1c(C)n(C)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid?
The InChIKey is AJMHLFOKGSRCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-11(7-14-2)10-5-4-9(13(16)17)6-12(10)15(8)3/h4-6,14H,7H2,1-3H3,(H,16,17).
What are the key properties of 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid?
1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid is sourced from PubChem (CID 68901983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).