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Molecule
Nintedanib
CAS: 928326-83-4 · C31H33N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 928326-83-4
- Molecular Formula
- C31H33N5O4
- Molecular Mass
- 539.64 g/mol
Identifiers
CAS Registry Number
928326-83-4
SMILES
COC(=O)c1ccc2c(c1)N=C(O)/C2=C(Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChI Key
XZXHXSATPCNXJR-ZIADKAODSA-N
InChI
InChI=1S/C31H33N5O4/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/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
Names and Synonyms
- Nintedanib 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)- 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)- Synonym
- BIBF 1120 Synonym
- Nintedanib Synonym
- Vargatef Synonym
- Ofev Synonym
- Methyl (Z)-3-[[[4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl]amino](phenyl)methylene]-2-oxoindoline-6-carboxylate Synonym
- Methyl (Z)-3-[[[4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.64 g/mol | CAS Common Chemistry |
| 539.6360000000004 g/mol | RDKit | |
| 539.636 g/mol | RDKit | |
| 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 | CAS Common Chemistry |
| InChI | InChI=1S/C31H33N5O4/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/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- | CAS Common Chemistry |
| InChI Key | InChIKey=XZXHXSATPCNXJR-ZIADKAODSA-N | CAS Common Chemistry |
| Name | Nintedanib | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 97.70999999999998 Ų | RDKit |
| 97.71 Ų | RDKit | |
| 97.02 Ų | chempirical lib | |
| LogP | 4.265400000000003 | RDKit |
| 4.2654 | RDKit | |
| Molar Refractivity | 158.1729999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2581 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 539.253254536 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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| 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 = 539.64 g/mol. Edit any field — others recompute live.
