propan-2-yl N-[(2S)-7-bromo-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]carbamate

• ChemBase ID: 45064
• Molecular Formular: C15H17BrN2O2
• Molecular Mass: 337.21168
• Monoisotopic Mass: 336.04733979
• SMILES: [nH]1c2c(c3c1ccc(c3)Br)C[C@@H](C2)NC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)N[C@@H]1Cc2c(C1)c1c([nH]2)ccc(c1)Br)C
• InChI: InChI=1S/C15H17BrN2O2/c1-8(2)20-15(19)17-10-6-12-11-5-9(16)3-4-13(11)18-14(12)7-10/h3-5,8,10,18H,6-7H2,1-2H3,(H,17,19)/t10-/m0/s1
• InChIKey: SOEQTVSZOBRUER-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-[(2S)-7-bromo-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]carbamate
• IUPAC Traditional name: isopropyl N-[(2S)-7-bromo-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]carbamate
• Synonyms: Propan-2-yl N-[(2S)-7-bromo-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]carbamate

Database IDs

• MDL Number: MFCD13193067
• PubChem SID: 162049827
• PubChem CID: 45588342

CALCULATED PROPERTIES

• Acid pKa: 13.962609
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.257666
• LogD (pH = 7.4): 3.2576659
• Log P: 3.257666
• Molar Refractivity: 81.1982 cm^3
• Polarizability: 32.308926 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%