3-(1,4-diazepane-1-carbonyl)-1H-indole hydrochloride

• ChemBase ID: 266053
• Molecular Formular: C14H18ClN3O
• Molecular Mass: 279.76522
• Monoisotopic Mass: 279.11383989
• SMILES: c1(C(=O)N2CCCNCC2)c[nH]c2c1cccc2.Cl
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCNCCC1.Cl
• InChI: InChI=1S/C14H17N3O.ClH/c18-14(17-8-3-6-15-7-9-17)12-10-16-13-5-2-1-4-11(12)13;/h1-2,4-5,10,15-16H,3,6-9H2;1H
• InChIKey: ONLKSPHSTSWEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-carbonyl)-1H-indole hydrochloride
• IUPAC Traditional name: 3-(1,4-diazepane-1-carbonyl)-1H-indole hydrochloride
• Synonyms: 3-[(1,4-diazepan-1-yl)carbonyl]-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD15209576
• PubChem SID: 164321963
• PubChem CID: 47002573

CALCULATED PROPERTIES

• Acid pKa: 13.367768
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9848745
• LogD (pH = 7.4): -0.35198915
• Log P: 0.89403164
• Molar Refractivity: 71.6371 cm^3
• Polarizability: 28.39357 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%