ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

C17H16N4O5 — CID 57316503

IUPACethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ncc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C17H16N4O5/c1-4-26-17(23)14-8(2)13(19-9(14)3)6-12-11-5-10(21(24)25)7-18-15(11)20-16(12)22/h5-7,19H,4H2,1-3H3,(H,18,20,22)
InChIKeyVSNVYBWZIHIROI-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 57316503) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID57316503
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Nameethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ncc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C17H16N4O5/c1-4-26-17(23)14-8(2)13(19-9(14)3)6-12-11-5-10(21(24)25)7-18-15(11)20-16(12)22/h5-7,19H,4H2,1-3H3,(H,18,20,22)
InChIKeyVSNVYBWZIHIROI-UHFFFAOYSA-N
XLogP2.60
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 178003007
5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 122183724
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 15984069
2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 74789579
2,4-dimethyl-5-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 171145384
ethyl 5-[(E)-[3-(3-aminophenyl)-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724129
2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetamide
CID 54759977
ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate
CID 126603400
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 90452962

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 57316503) is ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ncc([N+](=O)[O-])cc32)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VSNVYBWZIHIROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-4-26-17(23)14-8(2)13(19-9(14)3)6-12-11-5-10(21(24)25)7-18-15(11)20-16(12)22/h5-7,19H,4H2,1-3H3,(H,18,20,22).
What are the key properties of ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 57316503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).