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methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 420200
Molecular Formular: C24H30N4O5
Molecular Mass: 454.5188
Monoisotopic Mass: 454.22162008
SMILES and InChIs

SMILES:
c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CO)C)NC(=O)COC)C(=O)OC
Canonical SMILES:
COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CO)C)CCCc1ccccc1
InChI:
InChI=1S/C24H30N4O5/c1-16(14-29)26-18-12-19-21(27-20(30)15-32-2)22(24(31)33-3)28(23(19)25-13-18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13,16,26,29H,7,10-11,14-15H2,1-3H3,(H,27,30)
InChIKey:
LXIPENQVXNMARV-UHFFFAOYSA-N

Cite this record

CBID:420200 http://www.chembase.cn/molecule-420200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 5-[(2-hydroxy-1-methylethyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.759849  H Acceptors
H Donor LogD (pH = 5.5) 2.7318134 
LogD (pH = 7.4) 2.7392166  Log P 2.7394946 
Molar Refractivity 127.9296 cm3 Polarizability 48.08183 Å3
Polar Surface Area 114.71 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.26  LOG S -5.72 
Polar Surface Area 114.71 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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