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

• ChemBase ID: 211438
• Molecular Formular: C30H25BrN4O2
• Molecular Mass: 553.4491
• Monoisotopic Mass: 552.11608806
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1c[nH]c2c1cccc2)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H25BrN4O2/c31-20-7-5-6-18(14-20)29-28-23(22-9-2-4-11-25(22)33-28)15-26-30(37)34(17-27(36)35(26)29)13-12-19-16-32-24-10-3-1-8-21(19)24/h1-11,14,16,26,29,32-33H,12-13,15,17H2/t26-,29?/m0/s1
• InChIKey: JAENKKCMQSSAHP-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-[2-(1H-indol-3-yl)ethyl]-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)-2-(3-bromophenyl)-6-[2-(1H-indol-3-yl)ethyl]-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: 164267348
• PubChem CID: 16403866

CALCULATED PROPERTIES

• Acid pKa: 15.1271925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8967557
• LogD (pH = 7.4): 4.8967557
• Log P: 4.8967557
• Molar Refractivity: 146.3916 cm^3
• Polarizability: 58.243805 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds