methyl 3-[(E)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]diazen-1-yl]-1H-indole-2-carboxylate

• ChemBase ID: 195139
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: c1(c(/N=N/N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c2c([nH]1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1/N=N/N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cccc2
• InChI: InChI=1S/C21H21N5O3/c1-29-21(28)20-19(15-5-2-3-6-16(15)22-20)23-24-25-10-13-9-14(12-25)17-7-4-8-18(27)26(17)11-13/h2-8,13-14,22H,9-12H2,1H3/b24-23+
• InChIKey: IXWNPEOFLGJGLY-WCWDXBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(E)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]diazen-1-yl]-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-[(E)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]diazen-1-yl]-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164251049
• PubChem CID: 5580912

CALCULATED PROPERTIES

• Acid pKa: 8.837238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3018887
• LogD (pH = 7.4): 2.2884188
• Log P: 2.3020644
• Molar Refractivity: 114.0203 cm^3
• Polarizability: 41.86486 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds