2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone

C16H12Br2N2O — CID 58564622

IUPAC2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone
SMILESO=C(Cc1cnc2[nH]c(CBr)cc2c1)c1ccccc1Br
InChIInChI=1S/C16H12Br2N2O/c17-8-12-7-11-5-10(9-19-16(11)20-12)6-15(21)13-3-1-2-4-14(13)18/h1-5,7,9H,6,8H2,(H,19,20)
InChIKeyNECJIGJJWSPWBZ-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.65
Rot. Bonds4

About 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone

2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone (PubChem CID 58564622) has the molecular formula C16H12Br2N2O and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone
PubChem CID58564622
Molecular FormulaC16H12Br2N2O
Molecular Weight408.09 g/mol
Exact Mass405.93
IUPAC Name2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone
SMILESO=C(Cc1cnc2[nH]c(CBr)cc2c1)c1ccccc1Br
InChIInChI=1S/C16H12Br2N2O/c17-8-12-7-11-5-10(9-19-16(11)20-12)6-15(21)13-3-1-2-4-14(13)18/h1-5,7,9H,6,8H2,(H,19,20)
InChIKeyNECJIGJJWSPWBZ-UHFFFAOYSA-N
XLogP4.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromophenyl)-2-(1H-indol-5-yl)ethanone
CID 158169595
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
N,N-dimethyl-5-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58564616
2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 70866062
1-(2-bromophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 62126241
1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)propan-2-one
CID 84772261
1-(2-bromophenyl)-2-naphthalen-2-yloxyethanone
CID 22123529
1-(2-bromophenyl)-2-ethoxyethanone
CID 43799585
2-(2-bromophenoxy)-1-(2-bromophenyl)ethanone
CID 60623805
1-(2-bromophenyl)-2-(4-bromothiophen-2-yl)ethanone
CID 62621383
2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1H-pyrazol-5-yl)ethanone
CID 158118668
2-[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 146815842

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone?
The IUPAC name of 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone (CID 58564622) is 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone.
What is the SMILES notation for 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone?
The canonical SMILES for 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone is O=C(Cc1cnc2[nH]c(CBr)cc2c1)c1ccccc1Br.
What is the InChIKey of 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone?
The InChIKey is NECJIGJJWSPWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O/c17-8-12-7-11-5-10(9-19-16(11)20-12)6-15(21)13-3-1-2-4-14(13)18/h1-5,7,9H,6,8H2,(H,19,20).
What are the key properties of 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone?
2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone has a molecular weight of 408.09 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(2-bromophenyl)ethanone is sourced from PubChem (CID 58564622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).