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Molecule
5-Bromo-3-[[(2R)-1-Methyl-2-Pyrrolidinyl]Methyl]-1H-Indole
CAS: 143322-57-0 · C14H17BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143322-57-0
- Molecular Formula
- C14H17BrN2
- Molecular Mass
- 293.21 g/mol
Identifiers
CAS Registry Number
143322-57-0
SMILES
CN1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12
InChI Key
JCXOJXALBTZEFE-GFCCVEGCSA-N
InChI
InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3/t12-/m1/s1
Names and Synonyms
- 5-Bromo-3-[[(2R)-1-Methyl-2-Pyrrolidinyl]Methyl]-1H-Indole Systematic Name
- 1H-Indole, 5-bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]- Synonym
- 1H-Indole, 5-bromo-3-[(1-methyl-2-pyrrolidinyl)methyl]-, (R)- Synonym
- 5-Bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-indole Synonym
- (R)-5-Bromo-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole Synonym
- 5-Bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole Synonym
- (R)-5-Bromo-3-(1-methyl-pyrrolidin-2-ylmethyl)-1H-indole Synonym
- (R)-5-Bromo-3-((1-methylpyrrolidin-2-yl)methyl)-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.21 g/mol | CAS Common Chemistry |
| 293.208 g/mol | RDKit | |
| 294.216 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=CC=2NC=C(C2C1)CC3N(C)CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JCXOJXALBTZEFE-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | 5-Bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 19.03 Ų | RDKit |
| LogP | 3.5671000000000017 | RDKit |
| 3.5671 | RDKit | |
| 3.76 | chempirical lib | |
| Molar Refractivity | 75.35470000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 292.057510644 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 = 293.21 g/mol. Edit any field — others recompute live.
