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Molecule
Enzastaurin
CAS: 170364-57-5 · C32H29N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 170364-57-5
- Molecular Formula
- C32H29N5O2
- Molecular Mass
- 515.62 g/mol
Identifiers
CAS Registry Number
170364-57-5
SMILES
Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)N=C2O)c2ccccc21
InChI Key
AXRCEOKUDYDWLF-UHFFFAOYSA-N
InChI
InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
Names and Synonyms
- Enzastaurin Common Name
- 1H-Pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]- Synonym
- 3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-1H-pyrrole-2,5-dione Synonym
- Enzastaurin Synonym
- 3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-[(pyridin-2-yl)methyl]piperidin-4-yl]-1H-indol-3-yl]pyrrole-2,5-dione Synonym
- 3-(1-Methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione Synonym
- DB 102 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.62 g/mol | CAS Common Chemistry |
| 515.6170000000003 g/mol | RDKit | |
| 515.617 g/mol | RDKit | |
| 517.633 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Enzastaurin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(C2=CN(C=3C=CC=CC23)C4CCN(CC5=NC=CC=C5)CC4)=C1C6=CN(C=7C=CC=CC67)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) | CAS Common Chemistry |
| InChI Key | InChIKey=AXRCEOKUDYDWLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-156 °C | CAS Common Chemistry |
| Name | Enzastaurin | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 75.65 Ų | RDKit |
| LogP | 5.772600000000005 | RDKit |
| 5.7726 | RDKit | |
| Molar Refractivity | 154.52679999999972 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2188 | RDKit |
| Exact Mass | 515.2321251679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 515.62 g/mol. Edit any field — others recompute live.
