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454713-41-8 molecular structure
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tert-butyl 1-(chloromethyl)-1H,2H,3H-benzo[e]indole-3-carboxylate

ChemBase ID: 162557
Molecular Formular: C18H20ClNO2
Molecular Mass: 317.8099
Monoisotopic Mass: 317.11825657
SMILES and InChIs

SMILES:
c1c2c(ccc1)ccc1c2C(CN1C(=O)OC(C)(C)C)CCl
Canonical SMILES:
ClCC1CN(c2c1c1ccccc1cc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C18H20ClNO2/c1-18(2,3)22-17(21)20-11-13(10-19)16-14-7-5-4-6-12(14)8-9-15(16)20/h4-9,13H,10-11H2,1-3H3
InChIKey:
LITLNICSYVUFSG-UHFFFAOYSA-N

Cite this record

CBID:162557 http://www.chembase.cn/molecule-162557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1-(chloromethyl)-1H,2H,3H-benzo[e]indole-3-carboxylate
IUPAC Traditional name
tert-butyl 1-(chloromethyl)-1H,2H-benzo[e]indole-3-carboxylate
Synonyms
1-(Chloromethyl)-1,2-dihydro-3H-benz[e]indole-3-carboxylic Acid 1,1-Dimethylethyl Ester
tert-Butyl 1-(Chloromethyl)-1,2-dihydro-3H-benzo[e]indole-3-carboxylate
N-Boc-1-chloromethyl-1,2-dihydro-3H-benzo[e]indole
CAS Number
454713-41-8
PubChem SID
162256692
PubChem CID
9858155

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B645900 external link Add to cart
PubChem 9858155 external link
Data Source Data ID Price
TRC
B645900 external link Add to cart Please log in.
Data Source Data ID
PubChem 9858155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.102081  LogD (pH = 7.4) 4.1020813 
Log P 4.1020813  Molar Refractivity 88.5784 cm3
Polarizability 35.532757 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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 - B645900 external link
Used for the preparation of benzindole and benzoquinoline derivatives as prodrugs for tumor treatment.

REFERENCES

REFERENCES

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  • • Boger, D., et al.: Bioorg. Med. Chem., 3, 611 (1995)
  • • Atwell, G., et al.: Bioorg. Med. Chem. Lett., 7, 1493 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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