Ethyl 2-(2-bromo-5-(1-(4-(1,3-dioxoisoindolin-2-yl)butyl)-2-phenyl-1H-indole-6-car-bonyl)thiophen-3-yl)acetate
PubChem CID: 67502223
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| Compound Synonyms | SCHEMBL2696009, LQFUMPPRLKBXGE-UHFFFAOYSA-N, Ethyl 2-(2-bromo-5-(1-(4-(1,3-dioxoisoindolin-2-yl)butyl)-2-phenyl-1H-indole-6-car-bonyl)thiophen-3-yl)acetate |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C35H29BrN2O5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQFUMPPRLKBXGE-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.475 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.782 |
| Compound Name | Ethyl 2-(2-bromo-5-(1-(4-(1,3-dioxoisoindolin-2-yl)butyl)-2-phenyl-1H-indole-6-car-bonyl)thiophen-3-yl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.098 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 669.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.374374127272729 |
| Inchi | InChI=1S/C35H29BrN2O5S/c1-2-43-31(39)21-25-20-30(44-33(25)36)32(40)24-15-14-23-18-28(22-10-4-3-5-11-22)37(29(23)19-24)16-8-9-17-38-34(41)26-12-6-7-13-27(26)35(38)42/h3-7,10-15,18-20H,2,8-9,16-17,21H2,1H3 |
| Smiles | CCOC(=O)CC1=C(SC(=C1)C(=O)C2=CC3=C(C=C2)C=C(N3CCCCN4C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients