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Molecule
Rutecarpine
CAS: 84-26-4 · C18H13N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-26-4
- Molecular Formula
- C18H13N3O
- Molecular Mass
- 287.32 g/mol
Identifiers
CAS Registry Number
84-26-4
SMILES
O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChI Key
ACVGWSKVRYFWRP-UHFFFAOYSA-N
InChI
InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
Names and Synonyms
- Rutecarpine Synonym
- Indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro- Synonym
- Rutecarpine Synonym
- 8,13-Dihydroindolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one Synonym
- Rutaecarpine Synonym
- Rhetine Synonym
- NSC 258317 Synonym
- 3,13,21-Triazapentacyclo[11.8.0.0[2,10].0[4,9].0[15,20]]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.32 g/mol | CAS Common Chemistry |
| 287.322 g/mol | RDKit | |
| 288.33 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rutecarpine | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2N=C3C=4NC=5C=CC=CC5C4CCN13 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ACVGWSKVRYFWRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | Rutaecarpine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 50.68 Ų | RDKit |
| 53.43 Ų | chempirical lib | |
| LogP | 3.100900000000001 | RDKit |
| 3.1009 | RDKit | |
| Molar Refractivity | 86.99970000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 287.105862036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
External Resources
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MW = 287.32 g/mol. Edit any field — others recompute live.
