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Molecule
Ex 527
CAS: 49843-98-3 · C13H13ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49843-98-3
- Molecular Formula
- C13H13ClN2O
- Molecular Mass
- 248.71 g/mol
Identifiers
CAS Registry Number
49843-98-3
SMILES
N=C(O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChI Key
FUZYTVDVLBBXDL-UHFFFAOYSA-N
InChI
InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)
Names and Synonyms
- Ex 527 Common Name
- 1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro- Synonym
- 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide Synonym
- Selisistat Synonym
- 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid amide Synonym
- EX 527 Synonym
- SEN 0014196 Synonym
- SIRT1 inhibitor III Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.71 g/mol | CAS Common Chemistry |
| 248.71300000000002 g/mol | RDKit | |
| 248.713 g/mol | RDKit | |
| 249.718 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1C=2NC=3C=CC(Cl)=CC3C2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=FUZYTVDVLBBXDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | EX 527 | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.87 Ų | RDKit |
| LogP | 3.7764700000000015 | RDKit |
| 3.7765 | RDKit | |
| Molar Refractivity | 69.34320000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 248.071640716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 248.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13ClN2O.
