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Molecule
Phenylmethyl (2R)-2-[(5-Bromo-1H-Indol-3-Yl)Carbonyl]-1-Pyrrolidinecarboxylate
CAS: 143322-56-9 · C21H19BrN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143322-56-9
- Molecular Formula
- C21H19BrN2O3
- Molecular Mass
- 427.30 g/mol
Identifiers
CAS Registry Number
143322-56-9
SMILES
O=C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1C(=O)OCc1ccccc1
InChI Key
CWHKVBJSRGJFFN-LJQANCHMSA-N
InChI
InChI=1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2/t19-/m1/s1
Names and Synonyms
- Phenylmethyl (2R)-2-[(5-Bromo-1H-Indol-3-Yl)Carbonyl]-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (2R)- Synonym
- 1-Pyrrolidinecarboxylic acid, 2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (R)- Synonym
- Phenylmethyl (2R)-2-[(5-bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylate Synonym
- (R)-3-(N-Benzyloxycarbonylpyrrolidin-2-ylcarbonyl)-5-bromo-1H-indole Synonym
- Benzyl(R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate Synonym
- (R)-(5-Bromo-1H-indol-3-yl)[N-[(phenylmethoxy)carbonyl]-2-pyrrolidinyl]methanone Synonym
- (R)-2-[(5-Bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylic acid benzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.30 g/mol | CAS Common Chemistry |
| 427.2980000000002 g/mol | RDKit | |
| 427.298 g/mol | RDKit | |
| 428.306 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)C3=CNC=4C=CC(Br)=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CWHKVBJSRGJFFN-LJQANCHMSA-N | CAS Common Chemistry |
| Name | Phenylmethyl (2R)-2-[(5-bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.400000000000006 Ų | RDKit |
| 62.4 Ų | RDKit | |
| 58.38 Ų | chempirical lib | |
| LogP | 4.914300000000003 | RDKit |
| 4.9143 | RDKit | |
| Molar Refractivity | 106.68420000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| Exact Mass | 426.057904568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 427.30 g/mol. Edit any field — others recompute live.
