2-{8-methoxy-3',3'-dimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]-1'-yl}ethyl 2-methylprop-2-enoate

• ChemBase ID: 183882
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCOC(=O)C(=C)C)Oc1c(C=C2)cccc1OC
• Canonical SMILES: COc1cccc2c1OC1(C=C2)N(CCOC(=O)C(=C)C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C25H27NO4/c1-17(2)23(27)29-16-15-26-20-11-7-6-10-19(20)24(3,4)25(26)14-13-18-9-8-12-21(28-5)22(18)30-25/h6-14H,1,15-16H2,2-5H3
• InChIKey: RUXXUCQFFXYQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methoxy-3',3'-dimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]-1'-yl}ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-{8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl}ethyl 2-methylprop-2-enoate

Database IDs

• PubChem SID: 164239792
• PubChem CID: 3834355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4080586
• LogD (pH = 7.4): 6.4080586
• Log P: 6.4080586
• Molar Refractivity: 117.8483 cm^3
• Polarizability: 45.17069 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds