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Molecule
4-Bromo-2-Iodo-1-(Phenylsulfonyl)-1H-Pyrrolo[2,3-B]Pyridine
CAS: 889939-26-8 · C13H8BrIN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 889939-26-8
- Molecular Formula
- C13H8BrIN2O2S
- Molecular Mass
- 463.09 g/mol
Identifiers
CAS Registry Number
889939-26-8
SMILES
O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21
InChI Key
JVCKOYFZXMUSEY-UHFFFAOYSA-N
InChI
InChI=1S/C13H8BrIN2O2S/c14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- 4-Bromo-2-Iodo-1-(Phenylsulfonyl)-1H-Pyrrolo[2,3-B]Pyridine Synonym
- 1H-Pyrrolo[2,3-b]pyridine, 4-bromo-2-iodo-1-(phenylsulfonyl)- Synonym
- 4-Bromo-2-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine Synonym
- 4-Bromo-2-iodo-1-(phenylsulfonyl)pyrrolo[2,3-b]pyridine Synonym
- 1-Benzenesulfonyl-4-bromo-2-iodo-7-azaindole Synonym
- 1-(Benzenesulfonyl)-4-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine Synonym
- 1-(Benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.09 g/mol | CAS Common Chemistry |
| 463.09400000000005 g/mol | RDKit | |
| 463.094 g/mol | RDKit | |
| 464.095 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)N2C(I)=CC=3C(Br)=CC=NC32 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8BrIN2O2S/c14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=JVCKOYFZXMUSEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.96 Ų | RDKit |
| LogP | 3.6404000000000023 | RDKit |
| 3.6404 | RDKit | |
| 3.31 | chempirical lib | |
| Molar Refractivity | 89.17580000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 461.85345859600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 463.09 g/mol. Edit any field — others recompute live.
