N-[2-(1H-indol-3-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

• ChemBase ID: 217080
• Molecular Formular: C30H22N4O3
• Molecular Mass: 486.52068
• Monoisotopic Mass: 486.16919058
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1c[nH]c2c1cccc2)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H22N4O3/c35-27(31-13-11-18-16-33-25-8-4-3-5-20(18)25)17-37-19-9-10-26-24(15-19)22-12-14-32-28-21-6-1-2-7-23(21)30(36)34(26)29(22)28/h1-10,12,14-16,33H,11,13,17H2,(H,31,35)
• InChIKey: SYIMWSFFFRSEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164272990
• PubChem CID: 16407209

CALCULATED PROPERTIES

• Acid pKa: 15.127289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.953113
• LogD (pH = 7.4): 3.9559324
• Log P: 3.9559684
• Molar Refractivity: 139.6831 cm^3
• Polarizability: 58.44579 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds