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

• ChemBase ID: 228218
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1c2ccn(c2ccc1)CCC(C)C
• Canonical SMILES: CC(CCn1ccc2c1cccc2NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C25H28N4O3/c1-16(2)12-14-29-15-13-17-19(8-5-9-22(17)29)26-23(30)11-10-21-25(32)27-20-7-4-3-6-18(20)24(31)28-21/h3-9,13,15-16,21H,10-12,14H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)/t21-/m0/s1
• InChIKey: ZIJFMAWJUTWYTB-NRFANRHFSA-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-(3-methylbutyl)-1H-indol-4-yl]propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-4-yl]propanamide

Database IDs

• PubChem SID: 164284128
• PubChem CID: 71755333

CALCULATED PROPERTIES

• Acid pKa: 12.007142
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.219873
• LogD (pH = 7.4): 4.219863
• Log P: 4.219873
• Molar Refractivity: 126.304 cm^3
• Polarizability: 47.956512 Å^3
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds