N-[(1R,3R)-3-aminocyclopentyl]-3-ethyl-1H-indole-2-carboxamide

• ChemBase ID: 864571
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C16H21N3O/c1-2-12-13-5-3-4-6-14(13)19-15(12)16(20)18-11-8-7-10(17)9-11/h3-6,10-11,19H,2,7-9,17H2,1H3,(H,18,20)/t10-,11-/m1/s1
• InChIKey: NUFJCUXTMDPIET-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-ethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-ethyl-1H-indole-2-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-ethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438049
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.2061551
• LogD (pH = 7.4): -0.6570152
• Log P: 1.8126229
• Molar Refractivity: 80.3359 cm^3
• Polarizability: 32.00517 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.6
• LOG S: -3.4
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3