ethyl (1S)-2-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

• ChemBase ID: 201187
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: c12[C@](N(C(=O)N[C@H](C(=O)OC)C(C)C)CCc1c1c([nH]2)cccc1)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CCc2c1[nH]c1c2cccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C22H29N3O5/c1-6-30-20(27)22(4)18-15(14-9-7-8-10-16(14)23-18)11-12-25(22)21(28)24-17(13(2)3)19(26)29-5/h7-10,13,17,23H,6,11-12H2,1-5H3,(H,24,28)/t17-,22-/m0/s1
• InChIKey: NWEDVUIFUWYRJU-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S)-2-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate
• IUPAC Traditional name: ethyl (1S)-2-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}-1-methyl-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

Database IDs

• PubChem SID: 164257097
• PubChem CID: 7088091

CALCULATED PROPERTIES

• Acid pKa: 14.123996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7958634
• LogD (pH = 7.4): 2.7958634
• Log P: 2.7958634
• Molar Refractivity: 111.123 cm^3
• Polarizability: 44.459564 Å^3
• Polar Surface Area: 100.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds