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

C15H12BrN3O3 — CID 162438151

IUPACethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc[nH]c1/C=C1\C(=O)Nc2ncc(Br)cc21
InChIInChI=1S/C15H12BrN3O3/c1-2-22-15(21)9-3-4-17-12(9)6-11-10-5-8(16)7-18-13(10)19-14(11)20/h3-7,17H,2H2,1H3,(H,18,19,20)/b11-6-
InChIKeyMPUQCHQGDYSPDL-WDZFZDKYSA-N
MW362.18 g/mol
LogP2.84
Rot. Bonds3

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

ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 162438151) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID162438151
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Nameethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc[nH]c1/C=C1\C(=O)Nc2ncc(Br)cc21
InChIInChI=1S/C15H12BrN3O3/c1-2-22-15(21)9-3-4-17-12(9)6-11-10-5-8(16)7-18-13(10)19-14(11)20/h3-7,17H,2H2,1H3,(H,18,19,20)/b11-6-
InChIKeyMPUQCHQGDYSPDL-WDZFZDKYSA-N
XLogP2.84
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 2,4-dimethyl-5-[(5-nitro-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 57316503
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 2-[(Z)-(2-chloro-6-oxo-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene)methyl]-5-methyl-1H-pyrrole-3-carboxylate
CID 162438392
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
ethyl 3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 54697099
ethyl 2-oxo-3-propyl-1H-pyridine-4-carboxylate
CID 151936228
ethyl 5-bromo-2-(1,3-dimethoxypropan-2-yloxy)pyridine-3-carboxylate
CID 59353668
ethyl 5-bromo-3-iodopyridine-2-carboxylate
CID 133062271
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate
CID 23567916
ethyl 7H-pyrrolo[2,3-c]pyridazine-4-carboxylate
CID 172558612
5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
CID 57261752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 162438151) is ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc[nH]c1/C=C1\C(=O)Nc2ncc(Br)cc21.
What is the InChIKey of ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MPUQCHQGDYSPDL-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-2-22-15(21)9-3-4-17-12(9)6-11-10-5-8(16)7-18-13(10)19-14(11)20/h3-7,17H,2H2,1H3,(H,18,19,20)/b11-6-.
What are the key properties of ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 362.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 162438151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).