(11S)-N-[2-(1H-indol-3-yl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 211414
• Molecular Formular: C29H24N4O2
• Molecular Mass: 460.52646
• Monoisotopic Mass: 460.18992603
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCc2c[nH]c4c2cccc4)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H24N4O2/c34-28(30-14-13-17-16-31-23-11-5-3-7-18(17)23)25-15-22-19-8-4-6-12-24(19)32-26(22)27-20-9-1-2-10-21(20)29(35)33(25)27/h1-12,16,25,27,31-32H,13-15H2,(H,30,34)/t25-,27?/m0/s1
• InChIKey: FZZQHHUDHASSMN-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-[2-(1H-indol-3-yl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-N-[2-(1H-indol-3-yl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164267324
• PubChem CID: 16403852

CALCULATED PROPERTIES

• Acid pKa: 14.097774
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.0839267
• LogD (pH = 7.4): 4.0839267
• Log P: 4.0839267
• Molar Refractivity: 135.0437 cm^3
• Polarizability: 53.597675 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds