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methyl 1-(2-methoxyethyl)-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 340254
Molecular Formular: C29H32N4O5
Molecular Mass: 516.58818
Monoisotopic Mass: 516.23727014
SMILES and InChIs

SMILES:
c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(cc1)OC)NC(=O)CCc1ccccc1)C(=O)OC
Canonical SMILES:
COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)OC)NC(=O)CCc1ccccc1
InChI:
InChI=1S/C29H32N4O5/c1-36-16-15-33-27(29(35)38-3)26(32-25(34)14-11-20-7-5-4-6-8-20)24-17-22(19-31-28(24)33)30-18-21-9-12-23(37-2)13-10-21/h4-10,12-13,17,19,30H,11,14-16,18H2,1-3H3,(H,32,34)
InChIKey:
DQOOHBYDMTXWNT-UHFFFAOYSA-N

Cite this record

CBID:340254 http://www.chembase.cn/molecule-340254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-(2-methoxyethyl)-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 1-(2-methoxyethyl)-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 5-[(4-methoxybenzyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.374089  H Acceptors
H Donor LogD (pH = 5.5) 4.5200934 
LogD (pH = 7.4) 4.5280285  Log P 4.528175 
Molar Refractivity 148.2387 cm3 Polarizability 55.947193 Å3
Polar Surface Area 103.71 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.83  LOG S -7.64 
Polar Surface Area 103.71 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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