5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole

• ChemBase ID: 4630
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: n1cc2c(ccc(c3cc(cnc3)OC[C@H](CC3=C4[C@@H](C=CC=C4)N=C3)N)c2)[nH]1
• Canonical SMILES: N[C@@H](CC1=C2C=CC=C[C@H]2N=C1)COc1cncc(c1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23+/m0/s1
• InChIKey: CAASENZOSQYNPX-WMZHIEFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole
• IUPAC Traditional name: 5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole
• Synonyms: (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE

Database IDs

• PubChem SID: 99443448; 160968062
• PubChem CID: 46937040

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.415013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5452279
• LogD (pH = 7.4): -0.4706234
• Log P: 1.5834653
• Molar Refractivity: 116.3706 cm^3
• Polarizability: 45.785122 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.56
• LOG S: -4.59
• Solubility (Water): 9.76e-03 g/l

DETAILS

DrugBank - DB06977

Drug information: experimental