5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

• ChemBase ID: 5701
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: Cc1n[nH]c2ccc(cc12)c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
• Canonical SMILES: N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
• InChIKey: YWTBGJGMTBHQTM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
• IUPAC Traditional name: 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
• Synonyms: (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE

Database IDs

• PubChem SID: 160969128; 99444544
• PubChem CID: 10172943

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172509
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.0902144
• LogD (pH = 7.4): 1.2588774
• Log P: 3.074239
• Molar Refractivity: 118.1812 cm^3
• Polarizability: 49.064163 Å^3
• Polar Surface Area: 92.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.72
• LOG S: -5.36
• Solubility (Water): 1.72e-03 g/l

DETAILS

DrugBank - DB08073

Drug information: experimental