3-[(1-methylpyrrolidin-2-yl)methyl]-N-(3-nitropyridin-2-yl)-1H-indol-5-amine

• ChemBase ID: 126726
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: CN1CCCC1Cc1c2cc(ccc2[nH]c1)Nc1ncccc1[N+](=O)[O-]
• Canonical SMILES: CN1CCCC1Cc1c[nH]c2c1cc(cc2)Nc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19-18(24(25)26)5-2-8-20-19/h2,5-8,11-12,15,21H,3-4,9-10H2,1H3,(H,20,22)
• InChIKey: YPFIYPNOWVPAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
• IUPAC Traditional name: 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
• Synonyms: CP-135,807

Database IDs

• CAS Number: 151272-90-1
• PubChem SID: 162221054
• PubChem CID: 44211070
• CHEMBL: 80913
• Wikipedia Title: CP-135,807

CALCULATED PROPERTIES

• Acid pKa: 12.659166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3890052
• LogD (pH = 7.4): 2.4693773
• Log P: 4.8243256
• Molar Refractivity: 101.6209 cm^3
• Polarizability: 38.9871 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true