Home > Compound List > Compound details
 molecular structure
click picture or here to close

methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[(3-methoxyphenyl)methyl]amino}-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 420188
Molecular Formular: C31H33N5O5
Molecular Mass: 555.62422
Monoisotopic Mass: 555.24816918
SMILES and InChIs

SMILES:
c1(n(c2c(c1NC(=O)CCOC)cc(NCc1cc(OC)ccc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
Canonical SMILES:
COCCC(=O)Nc1c2cc(NCc3cccc(c3)OC)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C31H33N5O5/c1-39-14-12-27(37)35-28-25-16-22(32-17-20-7-6-8-23(15-20)40-2)19-34-30(25)36(29(28)31(38)41-3)13-11-21-18-33-26-10-5-4-9-24(21)26/h4-10,15-16,18-19,32-33H,11-14,17H2,1-3H3,(H,35,37)
InChIKey:
KAPGHLYBNXQFTR-UHFFFAOYSA-N

Cite this record

CBID:420188 http://www.chembase.cn/molecule-420188.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[(3-methoxyphenyl)methyl]amino}-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[(3-methoxyphenyl)methyl]amino}-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 1-[2-(1H-indol-3-yl)ethyl]-5-[(3-methoxybenzyl)amino]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 25937330 external link Add to cart
Data Source Data ID Price
ChemBridge
25937330 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.329418  H Acceptors
H Donor LogD (pH = 5.5) 4.4626207 
LogD (pH = 7.4) 4.470874  Log P 4.4710293 
Molar Refractivity 159.4792 cm3 Polarizability 61.067837 Å3
Polar Surface Area 119.5 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.02  LOG S -7.89 
Polar Surface Area 119.5 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle