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Molecule
(3Z)-5-[[(2,6-Dichlorophenyl)Methyl]Sulfonyl]-3-[[3,5-Dimethyl-4-[[(2R)-2-(1-Pyrrolidinylmethyl)-1-Pyrrolidinyl]Carbonyl]-1H-Pyrrol-2-Yl]Methylene]-1,3-Dihydro-2H-Indol-2-One
CAS: 477575-56-7 · C32H34Cl2N4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 477575-56-7
- Molecular Formula
- C32H34Cl2N4O4S
- Molecular Mass
- 641.62 g/mol
Identifiers
CAS Registry Number
477575-56-7
SMILES
Cc1[nH]c(/C=C2C(O)=Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChI Key
OYONTEXKYJZFHA-SSHUPFPWSA-N
InChI
InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1
Names and Synonyms
- (3Z)-5-[[(2,6-Dichlorophenyl)Methyl]Sulfonyl]-3-[[3,5-Dimethyl-4-[[(2R)-2-(1-Pyrrolidinylmethyl)-1-Pyrrolidinyl]Carbonyl]-1H-Pyrrol-2-Yl]Methylene]-1,3-Dihydro-2H-Indol-2-One Synonym
- 2H-Indol-2-one, 5-[[(2,6-dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-, (3Z)- Synonym
- Pyrrolidine, 1-[[5-[(Z)-[5-[[(2,6-dichlorophenyl)methyl]sulfonyl]-1,2-dihydro-2-oxo-3H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl]-2-(1-pyrrolidinylmethyl)-, (2R)- Synonym
- (3Z)-5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-2H-indol-2-one Synonym
- PHA 665752 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 641.62 g/mol | CAS Common Chemistry |
| 641.6209999999996 g/mol | RDKit | |
| 641.621 g/mol | RDKit | |
| 642.616 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC=C(C=C2C1=CC=3NC(=C(C(=O)N4CCCC4CN5CCCC5)C3C)C)S(=O)(=O)CC=6C(Cl)=CC=CC6Cl | CAS Common Chemistry |
| InChI | InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OYONTEXKYJZFHA-SSHUPFPWSA-N | CAS Common Chemistry |
| Name | (3Z)-5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-2H-indol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 106.06999999999996 Ų | RDKit |
| 106.07 Ų | RDKit | |
| LogP | 6.754840000000007 | RDKit |
| 6.7548 | RDKit | |
| 6.76 | chempirical lib | |
| Molar Refractivity | 171.3877999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 640.1677819280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 641.62 g/mol. Edit any field — others recompute live.
