N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 5860
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1
• Canonical SMILES: O=C(c1cccs1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
• InChIKey: ACAKNPKRLPMONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
• Synonyms: CK-0944636; CK-636; N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

Database IDs

• CAS Number: 442632-72-6
• PubChem SID: 99444706; 160969287
• PubChem CID: 588963

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153222
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.2719011
• LogD (pH = 7.4): 3.2719011
• Log P: 3.2719011
• Molar Refractivity: 82.5268 cm^3
• Polarizability: 32.072376 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.66
• LOG S: -4.77
• Solubility (Water): 4.83e-03 g/l

PROPERTIES

Pharmacology Properties

• Target: Microtubule Associated

Product Information

• Salt Data: Free Base

DETAILS

DrugBank - DB08235

Drug information: experimental