N-(oxan-4-ylmethyl)-4-[1-(propan-2-yl)-1H-indol-3-yl]butanamide

• ChemBase ID: 227138
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NCC1CCOCC1)C(C)C
• Canonical SMILES: O=C(NCC1CCOCC1)CCCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C21H30N2O2/c1-16(2)23-15-18(19-7-3-4-8-20(19)23)6-5-9-21(24)22-14-17-10-12-25-13-11-17/h3-4,7-8,15-17H,5-6,9-14H2,1-2H3,(H,22,24)
• InChIKey: ANIUDCJDPIYXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-4-[1-(propan-2-yl)-1H-indol-3-yl]butanamide
• IUPAC Traditional name: 4-(1-isopropylindol-3-yl)-N-(oxan-4-ylmethyl)butanamide

Database IDs

• PubChem SID: 164283048
• PubChem CID: 71754274

CALCULATED PROPERTIES

• Acid pKa: 16.194149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4344714
• LogD (pH = 7.4): 3.4344728
• Log P: 3.4344728
• Molar Refractivity: 101.7306 cm^3
• Polarizability: 40.585373 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds