3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indole

• ChemBase ID: 214956
• Molecular Formular: C19H17N3
• Molecular Mass: 287.35838
• Monoisotopic Mass: 287.14224756
• SMILES: c12[nH]c3c(c1CCNC2c1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: c1ccc2c(c1)c(c[nH]2)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H17N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-8,11,18,20-22H,9-10H2
• InChIKey: ZWNGOYWZUZEHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indole
• IUPAC Traditional name: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indole

Database IDs

• PubChem SID: 164270866
• PubChem CID: 16405616

CALCULATED PROPERTIES

• Acid pKa: 15.715712
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.62139034
• LogD (pH = 7.4): 2.2707374
• Log P: 3.4732485
• Molar Refractivity: 88.9489 cm^3
• Polarizability: 36.76768 Å^3
• Polar Surface Area: 43.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds