ethyl 4-[3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 692784
• Molecular Formular: C30H35N5O2
• Molecular Mass: 497.6312
• Monoisotopic Mass: 497.27907539
• SMILES: c1(nc2c(cc1CNCCc1c[nH]c3c1cccc3)cc1c(c2)CCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc3CCCc3cc2cc1CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H35N5O2/c1-2-37-30(36)35-14-12-34(13-15-35)29-25(17-24-16-21-6-5-7-22(21)18-28(24)33-29)19-31-11-10-23-20-32-27-9-4-3-8-26(23)27/h3-4,8-9,16-18,20,31-32H,2,5-7,10-15,19H2,1H3
• InChIKey: QMPQSOPXSQIHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.167559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3636498
• LogD (pH = 7.4): 3.4986322
• Log P: 5.5614457
• Molar Refractivity: 147.9982 cm^3
• Polarizability: 58.595387 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.61
• LOG S: -8.04
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 6