methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate

C21H19N3O3 — CID 153327251

IUPACmethyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1c(-c2ccncc2)cc2c1CCNC2=O
InChIInChI=1S/C21H19N3O3/c1-27-21(26)16-5-3-2-4-15(16)13-24-18-8-11-23-20(25)17(18)12-19(24)14-6-9-22-10-7-14/h2-7,9-10,12H,8,11,13H2,1H3,(H,23,25)
InChIKeyGNPYKYBSESPCEA-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.67
Rot. Bonds4

About methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate

methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate (PubChem CID 153327251) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate
PubChem CID153327251
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1c(-c2ccncc2)cc2c1CCNC2=O
InChIInChI=1S/C21H19N3O3/c1-27-21(26)16-5-3-2-4-15(16)13-24-18-8-11-23-20(25)17(18)12-19(24)14-6-9-22-10-7-14/h2-7,9-10,12H,8,11,13H2,1H3,(H,23,25)
InChIKeyGNPYKYBSESPCEA-UHFFFAOYSA-N
XLogP2.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate (CID 153327251) is methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate is COC(=O)c1ccccc1Cn1c(-c2ccncc2)cc2c1CCNC2=O.
What is the InChIKey of methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate?
The InChIKey is GNPYKYBSESPCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-21(26)16-5-3-2-4-15(16)13-24-18-8-11-23-20(25)17(18)12-19(24)14-6-9-22-10-7-14/h2-7,9-10,12H,8,11,13H2,1H3,(H,23,25).
What are the key properties of methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate?
methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate has a molecular weight of 361.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 153327251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).