N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide

• ChemBase ID: 192577
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C13H17N3O/c1-16(2)8-7-14-13(17)11-9-15-12-6-4-3-5-10(11)12/h3-6,9,15H,7-8H2,1-2H3,(H,14,17)
• InChIKey: LJTWZMMVQFDGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide

Database IDs

• PubChem SID: 164248487
• PubChem CID: 801845

CALCULATED PROPERTIES

• Acid pKa: 12.416821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7228099
• LogD (pH = 7.4): 0.025766067
• Log P: 1.1649687
• Molar Refractivity: 69.1387 cm^3
• Polarizability: 27.285543 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds