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

• ChemBase ID: 139442
• Molecular Formular: C18H17NO
• Molecular Mass: 263.33368
• Monoisotopic Mass: 263.13101417
• SMILES: Cn1cc(c2c1cccc2)[C@@H](CC=O)c1ccccc1
• Canonical SMILES: O=CC[C@H](c1cn(c2c1cccc2)C)c1ccccc1
• InChI: InChI=1S/C18H17NO/c1-19-13-17(16-9-5-6-10-18(16)19)15(11-12-20)14-7-3-2-4-8-14/h2-10,12-13,15H,11H2,1H3/t15-/m0/s1
• InChIKey: IAWAPDWVVBQEPB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(1-methyl-1H-indol-3-yl)-3-phenylpropanal
• IUPAC Traditional name: (3S)-3-(1-methylindol-3-yl)-3-phenylpropanal
• Synonyms: (3S)-(+)-3-(1-Methylindol-3-yl)-3-phenylpropanaldehyde; (3S)-(+)-3-(1-Methylindol-3-yl)-3-phenylpropionaldehyde; (3S)-(+)-3-(1-甲基吲哚-3-基)-3-苯基丙醛

Database IDs

• CAS Number: 405873-09-8
• MDL Number: MFCD05664277
• PubChem SID: 24881307; 162233690
• PubChem CID: 16217418

CALCULATED PROPERTIES

• Acid pKa: 14.948404
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6402075
• LogD (pH = 7.4): 3.6402075
• Log P: 3.6402075
• Molar Refractivity: 81.668 cm^3
• Polarizability: 32.5826 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C(lit.)
• Optical Rotation: [α]20/D +41°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Optical Purity: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C18H17NO

DETAILS

Sigma Aldrich - 591017

Packaging
1 g in glass bottle