1-(4-chloro-1H-indole-2-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 497518
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1[nH]c2c(c1)c(Cl)ccc2)C
• InChI: InChI=1S/C17H22ClN3O/c1-20(2)12-5-4-9-21(10-8-12)17(22)16-11-13-14(18)6-3-7-15(13)19-16/h3,6-7,11-12,19H,4-5,8-10H2,1-2H3
• InChIKey: DYBYZEHALMHEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1H-indole-2-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(4-chloro-1H-indole-2-carbonyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-[(4-chloro-1H-indol-2-yl)carbonyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.001018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9985565
• LogD (pH = 7.4): 0.07333389
• Log P: 2.4382148
• Molar Refractivity: 90.7943 cm^3
• Polarizability: 35.775414 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.19
• LOG S: -2.55
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2