tert-butyl N-{[(1r,4r)-4-[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]cyclohexyl]methyl}carbamate

• ChemBase ID: 226415
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: c1(c[nH]c2c1cccc2)C1=CCN(C(=O)[C@@H]2CC[C@@H](CNC(=O)OC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)N1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H35N3O3/c1-26(2,3)32-25(31)28-16-18-8-10-20(11-9-18)24(30)29-14-12-19(13-15-29)22-17-27-23-7-5-4-6-21(22)23/h4-7,12,17-18,20,27H,8-11,13-16H2,1-3H3,(H,28,31)/t18-,20-
• InChIKey: CGYUBYWOEBZTLZ-KESTWPANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(1r,4r)-4-[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]cyclohexyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(1r,4r)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexyl]methyl}carbamate

Database IDs

• PubChem SID: 164282325
• PubChem CID: 71692356

CALCULATED PROPERTIES

• Acid pKa: 15.588387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.103082
• LogD (pH = 7.4): 4.1030884
• Log P: 4.1030884
• Molar Refractivity: 126.9604 cm^3
• Polarizability: 50.169502 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds