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Ex 527
CAS: 49843-98-3 | C13H13ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49843-98-3
Molecular Formula:
C13H13ClN2O
Molecular Mass:
248.71 g/mol
Names and Synonyms:
Ex 527
1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro-
6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
Selisistat
6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid amide
EX 527
SEN 0014196
SIRT1 inhibitor III
Identifiers:
SMILES:
N=C(O)C1CCCc2c1[nH]c1ccc(Cl)cc21
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.71 g/mol | CAS Common Chemistry |
| 248.71300000000002 g/mol | RDKit | |
| 248.071640716 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 69.34320000000001 | RDKit |
