3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol

• ChemBase ID: 6060
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c1c(c2cccc(c2[nH]1)CCCO)CN(C)C
• Canonical SMILES: OCCCc1cccc2c1[nH]cc2CN(C)C
• InChI: InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
• InChIKey: KKQDXWHOFSMCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol
• IUPAC Traditional name: 3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol
• Synonyms: 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL

Database IDs

• PubChem SID: 99444918; 160969485
• PubChem CID: 23640750

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3553047
• LogD (pH = 7.4): 0.055034373
• Log P: 1.9792846
• Molar Refractivity: 71.8591 cm^3
• Polarizability: 28.704897 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -2.42
• Solubility (Water): 8.79e-01 g/l

DETAILS

DrugBank - DB08447

Drug information: experimental