N-(heptan-2-yl)-1H-indole-6-carboxamide

• ChemBase ID: 217607
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: C(=O)(c1cc2[nH]ccc2cc1)NC(CCCCC)C
• Canonical SMILES: CCCCCC(NC(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C16H22N2O/c1-3-4-5-6-12(2)18-16(19)14-8-7-13-9-10-17-15(13)11-14/h7-12,17H,3-6H2,1-2H3,(H,18,19)
• InChIKey: XTAMJMHUYZLTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(heptan-2-yl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-(heptan-2-yl)-1H-indole-6-carboxamide

Database IDs

• PubChem SID: 164273517
• PubChem CID: 16407605

CALCULATED PROPERTIES

• Acid pKa: 14.782187
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.775935
• LogD (pH = 7.4): 3.7759354
• Log P: 3.7759356
• Molar Refractivity: 78.614 cm^3
• Polarizability: 31.299221 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds