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Molecule
Nintedanib Esylate
CAS: 656247-18-6 · C33H39N5O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 656247-18-6
- Molecular Formula
- C33H39N5O7S
- Molecular Mass
- 649.77 g/mol
Identifiers
CAS Registry Number
656247-18-6
SMILES
CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)N=C(O)/C2=C(Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChI Key
MMMVNAGRWOJNMW-FJBFXRHMSA-N
InChI
InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;
Names and Synonyms
- Nintedanib Esylate Synonym
- 1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)-, ethanesulfonate (1:1) Synonym
- 1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)-, monoethanesulfonate Synonym
- Nintedanib esylate Synonym
- Nintedanib ethanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 649.77 g/mol | CAS Common Chemistry |
| 649.7700000000002 g/mol | RDKit | |
| 649.763 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC=C2C(=C1)NC(=O)C2=C(NC3=CC=C(C=C3)N(C(=O)CN4CCN(C)CC4)C)C=5C=CC=CC5.O=S(=O)(O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-; | CAS Common Chemistry |
| InChI Key | InChIKey=MMMVNAGRWOJNMW-FJBFXRHMSA-N | CAS Common Chemistry |
| Name | Nintedanib esylate | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 152.08000000000004 Ų | RDKit |
| 152.08 Ų | RDKit | |
| LogP | 4.159500000000004 | RDKit |
| 4.1595 | RDKit | |
| 4.45 | chempirical lib | |
| Molar Refractivity | 180.26259999999957 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.303 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 649.257019588 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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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 = 649.77 g/mol. Edit any field — others recompute live.
