methyl (3S)-3-(1-methyl-1H-indol-3-yl)-3-phenylpropanoate

• ChemBase ID: 139440
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: Cn1cc(c2c1cccc2)[C@@H](CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C[C@H](c1cn(c2c1cccc2)C)c1ccccc1
• InChI: InChI=1S/C19H19NO2/c1-20-13-17(15-10-6-7-11-18(15)20)16(12-19(21)22-2)14-8-4-3-5-9-14/h3-11,13,16H,12H2,1-2H3/t16-/m0/s1
• InChIKey: NFIUVSIKIXOXQK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-(1-methyl-1H-indol-3-yl)-3-phenylpropanoate
• IUPAC Traditional name: methyl (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoate
• Synonyms: Methyl (3S)-(+)-3-(methyl-1H-indol-3-yl)-3-phenylpropanoate; Methyl (3S)-(+)-3-(methyl-1H-indol-3-yl)-3-phenylpropionate; (3S)-(+)-3-(甲基-1H-吲哚-3-基)-3-苯丙酸甲酯

Database IDs

• CAS Number: 429689-17-8
• MDL Number: MFCD05664284
• PubChem SID: 24881349; 162233688
• PubChem CID: 16217428

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.944718
• LogD (pH = 7.4): 3.944718
• Log P: 3.944718
• Molar Refractivity: 87.3625 cm^3
• Polarizability: 35.067776 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °C(lit.)
• Optical Rotation: [α]20/D +36°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36-42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Optical Purity: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C19H19NO2

DETAILS

Sigma Aldrich - 591653

Packaging
1 g in glass bottle