N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase ID: 829879
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N)C)C
• Canonical SMILES: N[C@@H]1[C@H](Cc2c1cccc2)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H21N3O/c1-11-12(2)22-19-14(11)8-5-9-16(19)20(24)23-17-10-13-6-3-4-7-15(13)18(17)21/h3-9,17-18,22H,10,21H2,1-2H3,(H,23,24)/t17-,18-/m0/s1
• InChIKey: IKWMDJGZGPPBRF-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dimethyl-1H-indole-7-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dimethyl-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.879274
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.1295455
• LogD (pH = 7.4): 1.6121967
• Log P: 2.9462187
• Molar Refractivity: 96.5229 cm^3
• Polarizability: 37.85194 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.76
• LOG S: -3.89
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2