N-[3-(dimethylamino)propyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase ID: 221244
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCCCN(C)C)C2
• Canonical SMILES: CN(CCCNC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C20H29N5O2/c1-24(2)12-5-10-21-19(26)8-11-22-20(27)25-13-9-16-15-6-3-4-7-17(15)23-18(16)14-25/h3-4,6-7,23H,5,8-14H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: YDERPRQNLVKSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164277154
• PubChem CID: 42507395

CALCULATED PROPERTIES

• Acid pKa: 15.090901
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0231996
• LogD (pH = 7.4): -1.5920007
• Log P: 0.30065283
• Molar Refractivity: 107.1063 cm^3
• Polarizability: 41.9746 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds