| CAS Number | 179626-79-0 |
| Catalog Number | AG00274U(AGN-PC-0WD2DQ) |
| Chemical Name | 3-(1H-Indol-5-yl)acrylic acid |
| IUPAC Name | (E)-3-(1H-indol-5-yl)prop-2-enoic acid |
| InChI | InChI=1S/C11H9NO2/c13-11(14)4-2-8-1-3-10-9(7-8)5-6-12-10/h1-7,12H,(H,13,14)/b4-2+ |
| InChI Key | XKDUSMDFTBTTGY-DUXPYHPUSA-N |
| MDL Number | MFCD06205463 |
| Molecular Formula | C11H9NO2 |
| Molecular Weight | 187.1947 |
| SMILES | C1=CC2=C(C=CN2)C=C1/C=C/C(=O)O |
| Synonyms | 179626-79-0,
3-(1H-Indol-5-yl)acrylic acid,
3-(1H-indol-5-yl)prop-2-enoic acid,
3-(1H-INDOL-5-YL)-ACRYLIC ACID,
SCHEMBL3446463,
SCHEMBL3446464,
XKDUSMDFTBTTGY-DUXPYHPUSA-N,
1266605-95-1,
ZINC21984025,
AKOS004116546,
(E)-3-(1H-indol-5-yl)acrylic acid,
NE32552,
(2E)-3-(1H-indol-5-yl)acrylic acid,
AJ-79205,
SC-41493,
2-Propenoic acid, 3-(1H-indol-5-yl)-, (2E)-,
3-(1H-Indol-5-yl)acrylicacid,
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| Complexity | 250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 187.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 187.198g/mol |
| Monoisotopic Mass | 187.063g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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