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1246833-23-7 molecular structure
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tert-butyl N-ethyl-N-{2-[(5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)formamido]ethyl}carbamate

ChemBase ID: 162562
Molecular Formular: C25H31FN4O4
Molecular Mass: 470.5364432
Monoisotopic Mass: 470.23293371
SMILES and InChIs

SMILES:
c1cc2c(cc1F)/C(=C/c1c(c(c([nH]1)C)C(=O)NCCN(CC)C(=O)OC(C)(C)C)C)/C(=O)N2
Canonical SMILES:
CCN(C(=O)OC(C)(C)C)CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(F)cc2
InChI:
InChI=1S/C25H31FN4O4/c1-7-30(24(33)34-25(4,5)6)11-10-27-23(32)21-14(2)20(28-15(21)3)13-18-17-12-16(26)8-9-19(17)29-22(18)31/h8-9,12-13,28H,7,10-11H2,1-6H3,(H,27,32)(H,29,31)/b18-13-
InChIKey:
GJJVBOSWZGYOFA-AQTBWJFISA-N

Cite this record

CBID:162562 http://www.chembase.cn/molecule-162562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-ethyl-N-{2-[(5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)formamido]ethyl}carbamate
IUPAC Traditional name
tert-butyl N-ethyl-N-{2-[(5-{[(3Z)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)formamido]ethyl}carbamate
Synonyms
N-[2-(N-tert-Butoxycarbonylethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
N-Boc-N-desethyl Sunitinib
CAS Number
1246833-23-7
PubChem SID
162256697
PubChem CID
56963652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B646295 external link Add to cart
PubChem 56963652 external link
Data Source Data ID Price
TRC
B646295 external link Add to cart Please log in.
Data Source Data ID
PubChem 56963652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.461246  H Acceptors
H Donor LogD (pH = 5.5) 3.4707131 
LogD (pH = 7.4) 3.470678  Log P 3.470714 
Molar Refractivity 131.2181 cm3 Polarizability 48.0709 Å3
Polar Surface Area 103.53 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 - B646295 external link
An intermediate in the preparation of Sunitinib (S820000) metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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