N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]-4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 180952
• Molecular Formular: C32H34N4O3
• Molecular Mass: 522.63736
• Monoisotopic Mass: 522.26309097
• SMILES: n1(c(c(c2c1cccc2)CCNC(=O)CCC(=O)N1CC2c3n(c(=O)ccc3)C[C@H](C1)C2)C)c1ccccc1
• Canonical SMILES: O=C(CCC(=O)N1C[C@@H]2CC(C1)c1n(C2)c(=O)ccc1)NCCc1c2ccccc2n(c1C)c1ccccc1
• InChI: InChI=1S/C32H34N4O3/c1-22-26(27-10-5-6-11-29(27)36(22)25-8-3-2-4-9-25)16-17-33-30(37)14-15-31(38)34-19-23-18-24(21-34)28-12-7-13-32(39)35(28)20-23/h2-13,23-24H,14-21H2,1H3,(H,33,37)/t23-,24?/m0/s1
• InChIKey: DJLHVHHMFUIYSF-UXMRNZNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]-4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]-4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164236862
• PubChem CID: 16395093

CALCULATED PROPERTIES

• Acid pKa: 15.994402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3869984
• LogD (pH = 7.4): 2.387
• Log P: 2.387
• Molar Refractivity: 164.7038 cm^3
• Polarizability: 59.849823 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds