5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-amine

• ChemBase ID: 256569
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: [nH]1c2c(c3c1ccc(c3)N)CCCCC2
• Canonical SMILES: Nc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C13H16N2/c14-9-6-7-13-11(8-9)10-4-2-1-3-5-12(10)15-13/h6-8,15H,1-5,14H2
• InChIKey: BMBROKZHUIEBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-amine
• IUPAC Traditional name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-amine
• Synonyms: 5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-amine

Database IDs

• MDL Number: MFCD10686924
• PubChem SID: 164312479
• PubChem CID: 28819646

CALCULATED PROPERTIES

• Acid pKa: 18.10994
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.8964133
• LogD (pH = 7.4): 2.903902
• Log P: 2.9039984
• Molar Refractivity: 63.9596 cm^3
• Polarizability: 25.061602 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%