1,7-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1H-indole-2-carboxamide

• ChemBase ID: 702757
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)N[C@H]1[C@@H](C1)c1ccccc1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C20H20N2O/c1-13-7-6-10-15-11-18(22(2)19(13)15)20(23)21-17-12-16(17)14-8-4-3-5-9-14/h3-11,16-17H,12H2,1-2H3,(H,21,23)/t16-,17+/m0/s1
• InChIKey: JNGNKERGWDUMTK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 1,7-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]indole-2-carboxamide
• Synonyms: 1,7-dimethyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.181261
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.767764
• LogD (pH = 7.4): 3.767764
• Log P: 3.767764
• Molar Refractivity: 92.7128 cm^3
• Polarizability: 36.339985 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.14
• LOG S: -4.1
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 3