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)propanamide

• ChemBase ID: 217361
• Molecular Formular: C31H24N4O3
• Molecular Mass: 500.54726
• Monoisotopic Mass: 500.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCCc1c[nH]c2c1cccc2)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C31H24N4O3/c1-18(30(36)33-14-12-19-17-34-26-9-5-4-6-21(19)26)38-20-10-11-27-25(16-20)23-13-15-32-28-22-7-2-3-8-24(22)31(37)35(27)29(23)28/h2-11,13,15-18,34H,12,14H2,1H3,(H,33,36)
• InChIKey: YNALEBZPGHPNGU-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)propanamide
• 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)propanamide

Database IDs

• PubChem SID: 164273271
• PubChem CID: 16407417

CALCULATED PROPERTIES

• Acid pKa: 15.119768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5218983
• LogD (pH = 7.4): 4.524697
• Log P: 4.5247326
• Molar Refractivity: 144.177 cm^3
• Polarizability: 60.292713 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds