N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 211930
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)N1[C@H](CO)CCC1)C)c2)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C21H24N4O3/c1-12-19-16(15-7-3-4-8-17(15)24-19)10-18(22-12)20(27)23-13(2)21(28)25-9-5-6-14(25)11-26/h3-4,7-8,10,13-14,24,26H,5-6,9,11H2,1-2H3,(H,23,27)/t13-,14-/m0/s1
• InChIKey: ZJGCBGJZERKBII-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164267840
• PubChem CID: 11920889

CALCULATED PROPERTIES

• Acid pKa: 12.90863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9272914
• LogD (pH = 7.4): 0.92736757
• Log P: 0.9273697
• Molar Refractivity: 105.2075 cm^3
• Polarizability: 42.580296 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds