methyl 1-(3-aminopropyl)-1H-indole-5-carboxylate

• ChemBase ID: 282562
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(c2c(cc1)cc(C(=O)OC)cc2)CCCN
• Canonical SMILES: NCCCn1ccc2c1ccc(c2)C(=O)OC
• InChI: InChI=1S/C13H16N2O2/c1-17-13(16)11-3-4-12-10(9-11)5-8-15(12)7-2-6-14/h3-5,8-9H,2,6-7,14H2,1H3
• InChIKey: FRXJKLTTZKCUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-aminopropyl)-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 1-(3-aminopropyl)indole-5-carboxylate
• Synonyms: methyl 1-(3-aminopropyl)-1H-indole-5-carboxylate

Database IDs

• MDL Number: MFCD18089667
• PubChem SID: 180668093
• PubChem CID: 50989125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4637659
• LogD (pH = 7.4): -1.1038209
• Log P: 1.5621368
• Molar Refractivity: 66.8817 cm^3
• Polarizability: 26.935192 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%