3-{[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]sulfonyl}pyridine hydrochloride

• ChemBase ID: 186552
• Molecular Formular: C18H22ClN3O2S
• Molecular Mass: 379.90418
• Monoisotopic Mass: 379.11212564
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)c1cnccc1.Cl
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2S(=O)(=O)c1cccnc1.Cl
• InChI: InChI=1S/C18H21N3O2S.ClH/c1-13-5-6-17-15(10-13)16-12-20(2)9-7-18(16)21(17)24(22,23)14-4-3-8-19-11-14;/h3-6,8,10-11,16,18H,7,9,12H2,1-2H3;1H/t16-,18-;/m0./s1
• InChIKey: ZYXLCHCZVAJBAZ-AKXYIILFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]sulfonyl}pyridine hydrochloride
• IUPAC Traditional name: 3-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-ylsulfonyl]pyridine hydrochloride

Database IDs

• PubChem SID: 164242462
• PubChem CID: 52993468

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5088505
• LogD (pH = 7.4): 1.1887256
• Log P: 1.6470239
• Molar Refractivity: 94.5757 cm^3
• Polarizability: 37.169106 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: 2 Isomers (4:3)
• Classification: Rare Derivatives of Natural Compounds