1-ethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1H-indole-5-carboxamide

• ChemBase ID: 681937
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C20H20N2O/c1-2-22-11-10-15-12-16(8-9-19(15)22)20(23)21-18-13-17(18)14-6-4-3-5-7-14/h3-12,17-18H,2,13H2,1H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: MGJPKRRWBAGIFW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1H-indole-5-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(1R,2S)-2-phenylcyclopropyl]indole-5-carboxamide
• Synonyms: 1-ethyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06677
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6911495
• LogD (pH = 7.4): 3.6911495
• Log P: 3.6911495
• Molar Refractivity: 92.5427 cm^3
• Polarizability: 36.412876 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.58
• LOG S: -4.48
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 4