N-[2-(2-{[(5Z)-1-hexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 197063
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: C\1(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C(=O)N(C(=S)NC1=O)CCCCCC
• Canonical SMILES: CCCCCCN1C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O
• InChI: InChI=1S/C23H28N4O3S/c1-3-4-5-8-13-27-22(30)18(21(29)26-23(27)31)14-20-17(11-12-24-15(2)28)16-9-6-7-10-19(16)25-20/h6-7,9-10,14,25H,3-5,8,11-13H2,1-2H3,(H,24,28)(H,26,29,31)/b18-14-
• InChIKey: PGSGBBIKGDXPAH-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-{[(5Z)-1-hexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(2-{[(5Z)-1-hexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164252973
• PubChem CID: 6063009

CALCULATED PROPERTIES

• Acid pKa: 7.6905737
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3592653
• LogD (pH = 7.4): 3.1849494
• Log P: 3.3620248
• Molar Refractivity: 125.7206 cm^3
• Polarizability: 49.324284 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds