1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea

• ChemBase ID: 747735
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: [C@H]1([C@H](C1)c1ccccc1)NC(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(N[C@H]1C[C@@H]1c1ccccc1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H23N3O/c1-13-14(2)23-19-9-8-15(10-17(13)19)12-22-21(25)24-20-11-18(20)16-6-4-3-5-7-16/h3-10,18,20,23H,11-12H2,1-2H3,(H2,22,24,25)/t18-,20+/m1/s1
• InChIKey: MVKDQRDSIVHCBJ-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea
• IUPAC Traditional name: 1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N'-[(1S*,2R*)-2-phenylcyclopropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239195
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.5840774
• LogD (pH = 7.4): 3.5840774
• Log P: 3.5840774
• Molar Refractivity: 100.6038 cm^3
• Polarizability: 39.51385 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 3
• Log P: 3.48
• LOG S: -4.6
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4