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1159195-70-6 molecular structure
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cyclopentyl N-[3-({2-methoxy-4-[(4-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate

ChemBase ID: 179617
Molecular Formular: C31H33N3O6S
Molecular Mass: 575.67522
Monoisotopic Mass: 575.20900679
SMILES and InChIs

SMILES:
c1c(cc2c(c1)n(cc2Cc1c(cc(cc1)C(=O)NS(=O)(=O)c1ccc(cc1)C)OC)C)NC(=O)OC1CCCC1
Canonical SMILES:
COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)C)C(=O)NS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C31H33N3O6S/c1-20-8-13-26(14-9-20)41(37,38)33-30(35)22-11-10-21(29(17-22)39-3)16-23-19-34(2)28-15-12-24(18-27(23)28)32-31(36)40-25-6-4-5-7-25/h8-15,17-19,25H,4-7,16H2,1-3H3,(H,32,36)(H,33,35)
InChIKey:
HOOQJZTUMKGZMP-UHFFFAOYSA-N

Cite this record

CBID:179617 http://www.chembase.cn/molecule-179617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclopentyl N-[3-({2-methoxy-4-[(4-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate
IUPAC Traditional name
cyclopentyl N-[3-({2-methoxy-4-[(4-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate
Synonyms
N-[3-[[2-Methoxy-4-[[[(4-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]carbamic Acid Cyclopentyl Ester
Zafirlukast Related Compound E
Cyclopentyl 3-[2-Methoxy-4-(p-tolylsulfonylcarbamoyl)benzyl]-1-methylindol-5-ylcarbamate
Zafirlukast p-Tolyl Isomer
CAS Number
1159195-70-6
PubChem SID
164235527
PubChem CID
42633113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z125015 external link Add to cart
PubChem 42633113 external link
Data Source Data ID Price
TRC
Z125015 external link Add to cart Please log in.
Data Source Data ID
PubChem 42633113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.292288  H Acceptors
H Donor LogD (pH = 5.5) 5.6232 
LogD (pH = 7.4) 5.4634223  Log P 6.4037447 
Molar Refractivity 158.5769 cm3 Polarizability 61.698357 Å3
Polar Surface Area 115.73 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - Z125015 external link
Zafirlukast p-Tolyl Isomer is a positional isomer and impurity of the cysteinyl leukotriene type 1 receptor antagonist, Zafirlukast (D226955).

REFERENCES

REFERENCES

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  • • Krishnaiah, C. et al.: Anal. Chem. Ind. J., 8, 471 (2009)
  • • Madhavi, A. et al.: Chromatographia, 70, 233 (2009)
  • • Goverdhan, G. et al.: J. Pharmac. Biomed. Anal., 49, 895 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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