2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]acetic acid

• ChemBase ID: 211452
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)OC
• InChI: InChI=1S/C19H25N3O6/c1-10(2)16(19(26)20-9-15(23)24)21-18(25)12-8-11-13(27-4)6-7-14(28-5)17(11)22(12)3/h6-8,10,16H,9H2,1-5H3,(H,20,26)(H,21,25)(H,23,24)/t16-/m0/s1
• InChIKey: JIEPPKSEBCEOOX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-3-methylbutanamido]acetic acid

Database IDs

• PubChem SID: 164267362
• PubChem CID: 7069934

CALCULATED PROPERTIES

• Acid pKa: 3.8292391
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8703493
• LogD (pH = 7.4): -2.4450948
• Log P: 0.8036184
• Molar Refractivity: 101.1978 cm^3
• Polarizability: 39.841553 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds