(8S)-6-[2-(1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197423
• Molecular Formular: C30H25N5O4
• Molecular Mass: 519.5506
• Monoisotopic Mass: 519.19065431
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1c[nH]c2c1cccc2)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)CC(=O)N2[C@H]1Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C30H25N5O4/c36-27-17-33(13-12-19-16-31-24-10-3-1-8-21(19)24)30(37)26-15-23-22-9-2-4-11-25(22)32-28(23)29(34(26)27)18-6-5-7-20(14-18)35(38)39/h1-11,14,16,26,29,31-32H,12-13,15,17H2/t26-,29?/m0/s1
• InChIKey: OWRDTPDMHMQVOR-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[2-(1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253333
• PubChem CID: 16398965

CALCULATED PROPERTIES

• Acid pKa: 15.127179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0679874
• LogD (pH = 7.4): 4.0679874
• Log P: 4.0679874
• Molar Refractivity: 146.0935 cm^3
• Polarizability: 57.459213 Å^3
• Polar Surface Area: 118.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds