2-{8-methoxy-3',3'-dimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]-1'-yl}ethan-1-ol

• ChemBase ID: 193031
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCO)Oc1c(C=C2)cccc1OC
• Canonical SMILES: OCCN1c2ccccc2C(C21C=Cc1c(O2)c(OC)ccc1)(C)C
• InChI: InChI=1S/C21H23NO3/c1-20(2)16-8-4-5-9-17(16)22(13-14-23)21(20)12-11-15-7-6-10-18(24-3)19(15)25-21/h4-12,23H,13-14H2,1-3H3
• InChIKey: CMWYJUKWCWWUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methoxy-3',3'-dimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]-1'-yl}ethan-1-ol
• IUPAC Traditional name: 2-{8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl}ethanol

Database IDs

• PubChem SID: 164248941
• PubChem CID: 3318857

CALCULATED PROPERTIES

• Molar Refractivity: 99.692 cm^3
• Polarizability: 37.901344 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.573299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.581756
• LogD (pH = 7.4): 4.581756
• Log P: 4.581756

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds