8-chloro-3-[(E)-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase ID: 190468
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/C1=CC[C@@H](C(=C)C)CC1)c1c([nH]2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)/N=C/C1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C20H19ClN4O2/c1-11(2)13-5-3-12(4-6-13)10-22-25-19(26)18-17(24-20(25)27)15-9-14(21)7-8-16(15)23-18/h3,7-10,13,23H,1,4-6H2,2H3,(H,24,27)/b22-10+/t13-/m1/s1
• InChIKey: NNCVNBRMBRECBB-HKXVIOCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-[(E)-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC Traditional name: 8-chloro-3-[(E)-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]-1H,5H-pyrimido[5,4-b]indole-2,4-dione

Database IDs

• PubChem SID: 164246378
• PubChem CID: 6873280

CALCULATED PROPERTIES

• Acid pKa: 9.755898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.726122
• LogD (pH = 7.4): 4.724395
• Log P: 4.726145
• Molar Refractivity: 107.2741 cm^3
• Polarizability: 40.47995 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds