(2S)-1-{3H,7H,8H,9H-pyrano[3,2-e]indol-1-yl}propan-2-amine

• ChemBase ID: 125665
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: O1c2ccc3c(c2CCC1)c(c[nH]3)C[C@@H](N)C
• Canonical SMILES: C[C@@H](Cc1c[nH]c2c1c1CCCOc1cc2)N
• InChI: InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m0/s1
• InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{3H,7H,8H,9H-pyrano[3,2-e]indol-1-yl}propan-2-amine
• IUPAC Traditional name: (2S)-1-{3H,7H,8H,9H-pyrano[3,2-e]indol-1-yl}propan-2-amine
• Synonyms: AL-37350A

Database IDs

• CAS Number: 362603-40-5
• PubChem SID: 162220015
• PubChem CID: 10331436
• CHEMBL: 133455
• Chemspider ID: 8506896
• IUPHAR ligand ID: 160
• Wikipedia Title: AL-37350A

CALCULATED PROPERTIES

• Acid pKa: 17.831379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7883049
• LogD (pH = 7.4): -0.22503032
• Log P: 2.2297983
• Molar Refractivity: 69.1655 cm^3
• Polarizability: 27.941387 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true