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Molecule
1-[3-[[(2R)-1-Methyl-2-Pyrrolidinyl]Methyl]-5-[(1E)-2-(Phenylsulfonyl)Ethenyl]-1H-Indol-1-Yl]Ethanone
CAS: 188113-71-5 · C24H26N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 188113-71-5
- Molecular Formula
- C24H26N2O3S
- Molecular Mass
- 422.55 g/mol
Identifiers
CAS Registry Number
188113-71-5
SMILES
CC(=O)n1cc(C[C@H]2CCCN2C)c2cc(/C=C/S(=O)(=O)c3ccccc3)ccc21
InChI Key
MDVODIFOKYRNHD-ZISLFAKRSA-N
InChI
InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1
Names and Synonyms
- 1-[3-[[(2R)-1-Methyl-2-Pyrrolidinyl]Methyl]-5-[(1E)-2-(Phenylsulfonyl)Ethenyl]-1H-Indol-1-Yl]Ethanone Systematic Name
- Ethanone, 1-[3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]- Synonym
- 1H-Indole, 1-acetyl-3-[(1-methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethenyl]-, [R-(E)]- Synonym
- 1H-Indole, 1-acetyl-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]- Synonym
- 1-[3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.55 g/mol | CAS Common Chemistry |
| 422.5500000000001 g/mol | RDKit | |
| 423.551 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1C=C(C=2C=C(C=CC21)C=CS(=O)(=O)C=3C=CC=CC3)CC4N(C)CCC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MDVODIFOKYRNHD-ZISLFAKRSA-N | CAS Common Chemistry |
| Name | 1-[3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.38 Ų | RDKit |
| LogP | 4.382700000000004 | RDKit |
| 4.3827 | RDKit | |
| 4.66 | chempirical lib | |
| Molar Refractivity | 120.25630000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| Exact Mass | 422.16641369199994 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 |
|---|
200 ppm
180
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20
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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 = 422.55 g/mol. Edit any field — others recompute live.
