2-[2-methyl-3-({[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 676543
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: n1(c(c(c2c1cccc2)CNCCCc1nnn[nH]1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCc1nnn[nH]1
• InChI: InChI=1S/C16H21N7O/c1-11-13(9-18-8-4-7-16-19-21-22-20-16)12-5-2-3-6-14(12)23(11)10-15(17)24/h2-3,5-6,18H,4,7-10H2,1H3,(H2,17,24)(H,19,20,21,22)
• InChIKey: OPGSZXDCJKEIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-3-({[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-methyl-3-({[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amino}methyl)indol-1-yl]acetamide
• Synonyms: 2-[2-methyl-3-({[3-(1H-tetrazol-5-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9028134
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5441695
• LogD (pH = 7.4): -1.4508882
• Log P: -1.4490558
• Molar Refractivity: 94.0003 cm^3
• Polarizability: 35.648857 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.07
• LOG S: -2.95
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 8