(1S,9S)-11-({3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219390
• Molecular Formular: C31H32ClN5O2
• Molecular Mass: 542.07108
• Monoisotopic Mass: 541.22445297
• SMILES: c1(cn(c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C31H32ClN5O2/c32-24-5-3-6-25(16-24)34-11-13-35(14-12-34)31(39)27-20-36(29-8-2-1-7-26(27)29)21-33-17-22-15-23(19-33)28-9-4-10-30(38)37(28)18-22/h1-10,16,20,22-23H,11-15,17-19,21H2
• InChIKey: YNARMKAKAPUSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-({3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-({3-[4-(3-chlorophenyl)piperazine-1-carbonyl]indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275300
• PubChem CID: 16409293

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82355875
• LogD (pH = 7.4): 2.4559824
• Log P: 3.977731
• Molar Refractivity: 157.3299 cm^3
• Polarizability: 59.76943 Å^3
• Polar Surface Area: 52.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds