5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid

C21H24N2O2S — CID 46991144

IUPAC5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(SCCN(C)Cc2c(C(=O)O)[nH]c3ccc(C)cc23)cc1
InChIInChI=1S/C21H24N2O2S/c1-14-4-7-16(8-5-14)26-11-10-23(3)13-18-17-12-15(2)6-9-19(17)22-20(18)21(24)25/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyQUQFHVZTMMXBQK-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.71
Rot. Bonds7

About 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid

5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid (PubChem CID 46991144) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid
PubChem CID46991144
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(SCCN(C)Cc2c(C(=O)O)[nH]c3ccc(C)cc23)cc1
InChIInChI=1S/C21H24N2O2S/c1-14-4-7-16(8-5-14)26-11-10-23(3)13-18-17-12-15(2)6-9-19(17)22-20(18)21(24)25/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyQUQFHVZTMMXBQK-UHFFFAOYSA-N
XLogP4.71
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.71
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

3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 56740708
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214080
5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
CID 84641540
2-(3-amino-6-methyl-2-oxo-1H-quinolin-4-yl)acetic acid
CID 115038738
5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 154886061
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 46986278
3-[[benzyl(methyl)amino]methyl]-4-hydroxy-6-methyl-1H-quinolin-2-one
CID 54710237
N,N-dimethyl-2-[methyl(2-phenylsulfanylethyl)amino]acetamide
CID 78962685
3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 84578399

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid (CID 46991144) is 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid is Cc1ccc(SCCN(C)Cc2c(C(=O)O)[nH]c3ccc(C)cc23)cc1.
What is the InChIKey of 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is QUQFHVZTMMXBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-4-7-16(8-5-14)26-11-10-23(3)13-18-17-12-15(2)6-9-19(17)22-20(18)21(24)25/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid?
5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 368.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 46991144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).