10-butoxy-12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinoline

• ChemBase ID: 194667
• Molecular Formular: C34H41NO5
• Molecular Mass: 543.69304
• Monoisotopic Mass: 543.29847342
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OCCCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCCCOc1ccc2c(c1)c(c1ccc(c(c1)OCC)OCC)c1n2CCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C34H41NO5/c1-6-11-18-40-25-13-14-28-27(21-25)33(24-12-15-29(36-7-2)30(20-24)37-8-3)34-26-22-32(39-10-5)31(38-9-4)19-23(26)16-17-35(28)34/h12-15,19-22H,6-11,16-18H2,1-5H3
• InChIKey: UZLGQCGZZNYUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-butoxy-12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinoline
• IUPAC Traditional name: 10-butoxy-12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinoline

Database IDs

• PubChem SID: 164250577
• PubChem CID: 4350535

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.512799
• LogD (pH = 7.4): 7.512799
• Log P: 7.512799
• Molar Refractivity: 160.6847 cm^3
• Polarizability: 65.7981 Å^3
• Polar Surface Area: 51.08 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds