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(5S)-2-[(5S)-5-carboxy-3-oxo-2H,3H,5H,6H,11H-indolo[3,2-g]indolizin-2-ylidene]-3-oxo-2H,3H,5H,6H,11H-indolo[3,2-g]indolizine-5-carboxylic acid
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ChemBase ID:
129982
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Molecular Formular:
C30H20N4O6
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Molecular Mass:
532.503
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Monoisotopic Mass:
532.13828438
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SMILES and InChIs
SMILES:
C1[C@H](N2C(=C/C(=C\3/C=C4c5c(C[C@H](N4C3=O)C(=O)O)c3ccccc3[nH]5)/C2=O)c2c1c1ccccc1[nH]2)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1Cc2c(C3=C/C(=C\4/C=C5N(C4=O)[C@@H](Cc4c5[nH]c5c4cccc5)C(=O)O)/C(=O)N13)[nH]c1c2cccc1
InChI:
InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1
InChIKey:
LOHPAPKRMNSIDN-ZEQRLZLVSA-N
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Cite this record
CBID:129982 http://www.chembase.cn/molecule-129982.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5S)-2-[(5S)-5-carboxy-3-oxo-2H,3H,5H,6H,11H-indolo[3,2-g]indolizin-2-ylidene]-3-oxo-2H,3H,5H,6H,11H-indolo[3,2-g]indolizine-5-carboxylic acid
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.247737
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-2.4037635
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LogD (pH = 7.4)
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-5.2350383
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Log P
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1.4850895
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Molar Refractivity
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144.8486 cm3
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Polarizability
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56.045227 Å3
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Polar Surface Area
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146.8 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent