5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C15H12BrN3O3 — CID 122183724

IUPAC5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)O
InChIInChI=1S/C15H12BrN3O3/c1-6-11(18-7(2)12(6)15(21)22)4-10-9-3-8(16)5-17-13(9)19-14(10)20/h3-5,18H,1-2H3,(H,21,22)(H,17,19,20)/b10-4-
InChIKeyURNWAGUDWWKZGP-WMZJFQQLSA-N
MW362.18 g/mol
LogP2.98
Rot. Bonds2

About 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 122183724) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID122183724
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Name5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)O
InChIInChI=1S/C15H12BrN3O3/c1-6-11(18-7(2)12(6)15(21)22)4-10-9-3-8(16)5-17-13(9)19-14(10)20/h3-5,18H,1-2H3,(H,21,22)(H,17,19,20)/b10-4-
InChIKeyURNWAGUDWWKZGP-WMZJFQQLSA-N
XLogP2.98
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 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) is 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)O.
What is the InChIKey of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is URNWAGUDWWKZGP-WMZJFQQLSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-6-11(18-7(2)12(6)15(21)22)4-10-9-3-8(16)5-17-13(9)19-14(10)20/h3-5,18H,1-2H3,(H,21,22)(H,17,19,20)/b10-4-.
What are the key properties of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 362.18 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 122183724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).