3,4,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 428832
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2[nH]c3c(c2C)c(C)ccc3C)CC1
• InChI: InChI=1S/C22H32N4O/c1-15-5-6-16(2)19-18(15)17(3)20(24-19)21(27)23-13-22(7-8-22)14-26-11-9-25(4)10-12-26/h5-6,24H,7-14H2,1-4H3,(H,23,27)
• InChIKey: ZWIJHUIGPVQBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,4,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide
• Synonyms: 3,4,7-trimethyl-N-({1-[(4-methyl-1-piperazinyl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.03
• LOG S: -4.47
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.22429866
• LogD (pH = 7.4): 1.986972
• Log P: 3.0402625
• Molar Refractivity: 112.0124 cm^3
• Polarizability: 43.704697 Å^3
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.239094
• H Acceptors: 3
• H Donor: 2