5,7-dimethoxy-1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]

• ChemBase ID: 202153
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C12(N(c3c(C1(C)C)cccc3)C)Oc1c(C=C2)c(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)OC1(C=C2)N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C21H23NO3/c1-20(2)16-8-6-7-9-17(16)22(3)21(20)11-10-15-18(24-5)12-14(23-4)13-19(15)25-21/h6-13H,1-5H3
• InChIKey: PEFHPBRNPWDAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]
• IUPAC Traditional name: 5,7-dimethoxy-1',3',3'-trimethylspiro[chromene-2,2'-indole]

Database IDs

• PubChem SID: 164258063
• PubChem CID: 3751135

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.114187
• LogD (pH = 7.4): 5.114187
• Log P: 5.114187
• Molar Refractivity: 99.8629 cm^3
• Polarizability: 37.958073 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds