N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 324070
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N[C@H]1C[C@H](N(C1)CCOC)C(=O)NCC
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H26N4O3/c1-3-20-19(25)17-11-14(12-23(17)8-9-26-2)21-18(24)16-10-13-6-4-5-7-15(13)22-16/h4-7,10,14,17,22H,3,8-9,11-12H2,1-2H3,(H,20,25)(H,21,24)/t14-,17-/m0/s1
• InChIKey: BOTVNVKOVZHUDX-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.363274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.70905024
• LogD (pH = 7.4): 0.38165185
• Log P: 0.44967717
• Molar Refractivity: 99.9237 cm^3
• Polarizability: 39.482624 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.82
• LOG S: -2.51
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7