N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide

C17H12BrClIN3O — CID 156833676

IUPACN-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(I)[nH]c3ncc(Br)c(Cl)c23)ccc1C
InChIInChI=1S/C17H12BrClIN3O/c1-3-12(24)22-11-6-9(5-4-8(11)2)13-14-15(19)10(18)7-21-17(14)23-16(13)20/h3-7H,1H2,2H3,(H,21,23)(H,22,24)
InChIKeyJGZBUJMFPIKPJP-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.68
Rot. Bonds3

About N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide

N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide (PubChem CID 156833676) has the molecular formula C17H12BrClIN3O and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide
PubChem CID156833676
Molecular FormulaC17H12BrClIN3O
Molecular Weight516.56 g/mol
Exact Mass514.89
IUPAC NameN-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(I)[nH]c3ncc(Br)c(Cl)c23)ccc1C
InChIInChI=1S/C17H12BrClIN3O/c1-3-12(24)22-11-6-9(5-4-8(11)2)13-14-15(19)10(18)7-21-17(14)23-16(13)20/h3-7H,1H2,2H3,(H,21,23)(H,22,24)
InChIKeyJGZBUJMFPIKPJP-UHFFFAOYSA-N
XLogP5.68
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-chloro-5-(1-ethylimidazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759691
N-[2-methyl-5-[5-(2-methylpropoxy)-2-trimethylsilyl-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 156833832
propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 146405356
N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401406
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
CID 156833860
propan-2-yl 2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 146405473
2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146401483
N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759699
propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 146405406
N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 167207637
N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156833735
N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156833881

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide (CID 156833676) is N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(I)[nH]c3ncc(Br)c(Cl)c23)ccc1C.
What is the InChIKey of N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide?
The InChIKey is JGZBUJMFPIKPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClIN3O/c1-3-12(24)22-11-6-9(5-4-8(11)2)13-14-15(19)10(18)7-21-17(14)23-16(13)20/h3-7H,1H2,2H3,(H,21,23)(H,22,24).
What are the key properties of N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide?
N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide has a molecular weight of 516.56 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-bromo-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156833676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).