3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methoxyethyl)-1H-indol-4-yl]propanamide

• ChemBase ID: 227474
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C23H24N4O4/c1-31-14-13-27-12-11-15-17(7-4-8-20(15)27)24-21(28)10-9-19-23(30)25-18-6-3-2-5-16(18)22(29)26-19/h2-8,11-12,19H,9-10,13-14H2,1H3,(H,24,28)(H,25,30)(H,26,29)/t19-/m0/s1
• InChIKey: FTWZYZMBIHTCMY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methoxyethyl)-1H-indol-4-yl]propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methoxyethyl)indol-4-yl]propanamide

Database IDs

• PubChem SID: 164283384
• PubChem CID: 71754605

CALCULATED PROPERTIES

• Acid pKa: 12.007135
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5619793
• LogD (pH = 7.4): 2.5619693
• Log P: 2.5619795
• Molar Refractivity: 118.9253 cm^3
• Polarizability: 44.969116 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds