(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-[4-(propan-2-yl)phenyl]carbamate

• ChemBase ID: 126830
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C[C@]12[C@H](N(C)CC1)N(C)c1ccc(OC(=O)Nc3ccc(C(C)C)cc3)cc21
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C
• InChI: InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1
• InChIKey: NKJRRVBTMYRXRB-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-[4-(propan-2-yl)phenyl]carbamate
• IUPAC Traditional name: cymserine
• Synonyms: Cymserine

Database IDs

• CAS Number: 145209-39-8
• PubChem SID: 162221157
• PubChem CID: 9907847
• Chemspider ID: 26000641
• Wikipedia Title: Cymserine

CALCULATED PROPERTIES

• Acid pKa: 12.980997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3797445
• LogD (pH = 7.4): 5.43359
• Log P: 5.4951105
• Molar Refractivity: 114.146 cm^3
• Polarizability: 43.09444 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false