N-[(1R,3R)-3-aminocyclopentyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide

• ChemBase ID: 657601
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C16H21N3O2/c1-9-13-8-12(21-2)5-6-14(13)19-15(9)16(20)18-11-4-3-10(17)7-11/h5-6,8,10-11,19H,3-4,7,17H2,1-2H3,(H,18,20)/t10-,11-/m1/s1
• InChIKey: QVQVXDPKNDYJEA-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.99
• LOG S: -3.0
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.8083949
• LogD (pH = 7.4): -1.2592549
• Log P: 1.2103829
• Molar Refractivity: 82.1981 cm^3
• Polarizability: 32.6593 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.827265
• H Acceptors: 3