(2S)-N-(5-methyl-1,3-thiazol-2-yl)-2-[(5,6,7-trimethoxy-1H-indol-2-yl)formamido]propanamide

• ChemBase ID: 220603
• Molecular Formular: C19H22N4O5S
• Molecular Mass: 418.46678
• Monoisotopic Mass: 418.13109082
• SMILES: [nH]1c2c(c(c(cc2cc1C(=O)N[C@H](C(=O)Nc1ncc(s1)C)C)OC)OC)OC
• Canonical SMILES: COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N[C@H](C(=O)Nc1ncc(s1)C)C
• InChI: InChI=1S/C19H22N4O5S/c1-9-8-20-19(29-9)23-17(24)10(2)21-18(25)12-6-11-7-13(26-3)15(27-4)16(28-5)14(11)22-12/h6-8,10,22H,1-5H3,(H,21,25)(H,20,23,24)/t10-/m0/s1
• InChIKey: IWCPNNCTNWYQJC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(5-methyl-1,3-thiazol-2-yl)-2-[(5,6,7-trimethoxy-1H-indol-2-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-N-(5-methyl-1,3-thiazol-2-yl)-2-[(5,6,7-trimethoxy-1H-indol-2-yl)formamido]propanamide

Database IDs

• PubChem SID: 164276513
• PubChem CID: 42506602

CALCULATED PROPERTIES

• Acid pKa: 10.644195
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0632575
• LogD (pH = 7.4): 2.0630302
• Log P: 2.0632646
• Molar Refractivity: 108.9805 cm^3
• Polarizability: 41.86397 Å^3
• Polar Surface Area: 114.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds