2-(5-methyl-1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

• ChemBase ID: 221368
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-13-5-6-18-16(7-13)17(9-23-18)21(22(27)28)24-10-14-8-15(12-24)19-3-2-4-20(26)25(19)11-14/h2-7,9,14-15,21,23H,8,10-12H2,1H3,(H,27,28)
• InChIKey: ORKNERHMCZSBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetic acid
• IUPAC Traditional name: (5-methyl-1H-indol-3-yl)[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetic acid

Database IDs

• PubChem SID: 164277278
• PubChem CID: 42648789

CALCULATED PROPERTIES

• Acid pKa: 1.6439639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6008297
• LogD (pH = 7.4): -0.6014175
• Log P: -0.6008129
• Molar Refractivity: 108.7932 cm^3
• Polarizability: 41.804585 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds