sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride

C21H14Br2I2N3NaO2S — CID 158954365

IUPACsodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride
SMILESBrc1cnc2c(c1)C(I)=CC2.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[H-].[Na+]
InChIInChI=1S/C13H8BrIN2O2S.C8H5BrIN.Na.H/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;9-5-3-6-7(10)1-2-8(6)11-4-5;;/h1-8H;1,3-4H,2H2;;/q;;+1;-1
InChIKeyKFAVITUGLMHSRK-UHFFFAOYSA-N
MW809.03 g/mol
LogP3.93
Rot. Bonds2

About sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride

sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride (PubChem CID 158954365) has the molecular formula C21H14Br2I2N3NaO2S and a molecular weight of 809.03 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride.

Molecular Properties

Compound Namesodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride
PubChem CID158954365
Molecular FormulaC21H14Br2I2N3NaO2S
Molecular Weight809.03 g/mol
Exact Mass806.72
IUPAC Namesodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride
SMILESBrc1cnc2c(c1)C(I)=CC2.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[H-].[Na+]
InChIInChI=1S/C13H8BrIN2O2S.C8H5BrIN.Na.H/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;9-5-3-6-7(10)1-2-8(6)11-4-5;;/h1-8H;1,3-4H,2H2;;/q;;+1;-1
InChIKeyKFAVITUGLMHSRK-UHFFFAOYSA-N
XLogP3.93
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride 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

4-[5-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 44527045
3-bromo-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156020786
4-bromo-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156022158
3-bromo-5-fluoro-1-tosyl-1H-pyrrolo(2,3-b)pyridine
CID 71251330
1-(Benzenesulfonyl)-2-iodo-1H-pyrrolo[2,3-b]pyridine
CID 23243182
1-Benzenesulfonyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
CID 24229228
1-Benzenesulfonyl-5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine
CID 24229240
5-Bromo-2-ethyl-1-(phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine
CID 49761636
1-(Benzenesulfonyl)-5-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine
CID 50987377
4-[1-(4-Bromophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137646378
1-(2-Bromophenyl)sulfonyl-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine
CID 172436404
3-bromo-4-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 146169458

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride?
The IUPAC name of sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride (CID 158954365) is sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride.
What is the SMILES notation for sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride?
The canonical SMILES for sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride is Brc1cnc2c(c1)C(I)=CC2.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[H-].[Na+].
What is the InChIKey of sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride?
The InChIKey is KFAVITUGLMHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIN2O2S.C8H5BrIN.Na.H/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;9-5-3-6-7(10)1-2-8(6)11-4-5;;/h1-8H;1,3-4H,2H2;;/q;;+1;-1.
What are the key properties of sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride?
sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride has a molecular weight of 809.03 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;hydride is sourced from PubChem (CID 158954365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).