4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-[(N-methylacetamido)methyl]benzamide

• ChemBase ID: 3202
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(c1c(ccc(C(=O)N(Cc2cc3c(n2C)cccc3)C)c1)N)N(C(=O)C)C
• Canonical SMILES: CC(=O)N(Cc1cc(ccc1N)C(=O)N(Cc1cc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
• InChIKey: AWTBJNJPBKTHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-[(N-methylacetamido)methyl]benzamide
• IUPAC Traditional name: 4-amino-N-methyl-3-[(N-methylacetamido)methyl]-N-[(1-methylindol-2-yl)methyl]benzamide
• Synonyms: 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide

Database IDs

• PubChem SID: 46504609; 160966646
• PubChem CID: 447018

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5769982
• LogD (pH = 7.4): 1.5775092
• Log P: 1.5775157
• Molar Refractivity: 112.9174 cm^3
• Polarizability: 43.11509 Å^3
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -4.04
• Solubility (Water): 3.46e-02 g/l

DETAILS

DrugBank - DB03534

Drug information: experimental