methyl 5-bromo-3-(2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}acetamido)-1H-indole-2-carboxylate

• ChemBase ID: 193329
• Molecular Formular: C27H27BrN4O3
• Molecular Mass: 535.43228
• Monoisotopic Mass: 534.12665274
• SMILES: c1(c(c2c([nH]1)ccc(c2)Br)NC(=O)CN1C2c3n(c4c(c3CCC2)cc(cc4)C)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCn3c4C1CCCc4c1c3ccc(c1)C)cc(cc2)Br
• InChI: InChI=1S/C27H27BrN4O3/c1-15-6-9-21-18(12-15)17-4-3-5-22-26(17)32(21)11-10-31(22)14-23(33)30-24-19-13-16(28)7-8-20(19)29-25(24)27(34)35-2/h6-9,12-13,22,29H,3-5,10-11,14H2,1-2H3,(H,30,33)
• InChIKey: UMNQUUFSPAHIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-(2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetamido)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-(2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetamido)-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164249239
• PubChem CID: 4640256

CALCULATED PROPERTIES

• Acid pKa: 10.502245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6152472
• LogD (pH = 7.4): 5.837024
• Log P: 5.841049
• Molar Refractivity: 140.6894 cm^3
• Polarizability: 55.022644 Å^3
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds