| CAS Number | 925889-73-2 |
| Catalog Number | AG006GMM(AGN-PC-0NMOTC) |
| Chemical Name | 1-(3-Cyano-benzyl)-3-formyl-1H-indole-5-carboxylic acid methyl ester |
| IUPAC Name | methyl 1-[(3-cyanophenyl)methyl]-3-formylindole-5-carboxylate |
| InChI | InChI=1S/C19H14N2O3/c1-24-19(23)15-5-6-18-17(8-15)16(12-22)11-21(18)10-14-4-2-3-13(7-14)9-20/h2-8,11-12H,10H2,1H3 |
| InChI Key | BDTZUDCWVBUYMI-UHFFFAOYSA-N |
| MDL Number | MFCD08689591 |
| Molecular Formula | C19H14N2O3 |
| Molecular Weight | 318.3261 |
| SMILES | O(C)C(C1C=CC2=C(C=1)C(C=O)=CN2CC1=CC=CC(C#N)=C1)=O |
| Synonyms | 925889-73-2,
1-(3-Cyano-benzyl)-3-formyl-1H-indole-5-carboxylic acid methyl ester,
Methyl 1-(3-cyanobenzyl)-3-formyl-1H-indole-5-carboxylate,
CTK5H1435,
DTXSID00650165,
methyl 1-[(3-cyanophenyl)methyl]-3-formylindole-5-carboxylate,
MFCD08689591,
ZINC15442628,
AKOS026670714,
AS-34316,
DB-017203,
RT-006008,
FT-0762766,
A-2183,
Methyl 1-[(3-cyanophenyl)methyl]-3-formyl-1H-indole-5-carboxylate,
1- -3-FORMYL-1H-INDOLE-5-CARBOXYLICACIDMETHYLESTER,
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| Complexity | 526 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 318.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.332g/mol |
| Monoisotopic Mass | 318.1g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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