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2-(2H-indazol-2-yl)-1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
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ChemBase ID:
320079
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Molecular Formular:
C27H24N4O
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Molecular Mass:
420.50566
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Monoisotopic Mass:
420.19501141
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SMILES and InChIs
SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)Cn1nc2c(c1)cccc2
Canonical SMILES:
Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cc2c(n1)cccc2
InChI:
InChI=1S/C27H24N4O/c1-18-7-6-9-19(15-18)27-26-22(21-10-3-5-12-24(21)28-26)13-14-31(27)25(32)17-30-16-20-8-2-4-11-23(20)29-30/h2-12,15-16,27-28H,13-14,17H2,1H3
InChIKey:
AKEAOFWCKNAGLI-UHFFFAOYSA-N
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Cite this record
CBID:320079 http://www.chembase.cn/molecule-320079.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2H-indazol-2-yl)-1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
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IUPAC Traditional name
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2-(indazol-2-yl)-1-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
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Synonyms
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2-(2H-indazol-2-ylacetyl)-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.180287
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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4.975597
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LogD (pH = 7.4)
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4.9756117
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Log P
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4.975612
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Molar Refractivity
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136.95 cm3
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Polarizability
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50.589905 Å3
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Polar Surface Area
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53.92 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.8
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LOG S
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-7.02
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Polar Surface Area
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53.92 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent