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Molecule
2-[(1,2-Dihydro-2-Oxo-3H-Indol-3-Ylidene)Methyl]-4-Methyl-1H-Pyrrole-3-Propanoic Acid
CAS: 215543-92-3 · C17H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 215543-92-3
- Molecular Formula
- C17H16N2O3
- Molecular Mass
- 296.33 g/mol
Identifiers
CAS Registry Number
215543-92-3
SMILES
Cc1c[nH]c(C=C2C(O)=Nc3ccccc32)c1CCC(=O)O
InChI Key
JNDVEAXZWJIOKB-UHFFFAOYSA-N
InChI
InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)
Names and Synonyms
- 2-[(1,2-Dihydro-2-Oxo-3H-Indol-3-Ylidene)Methyl]-4-Methyl-1H-Pyrrole-3-Propanoic Acid Synonym
- 1H-Pyrrole-3-propanoic acid, 2-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-4-methyl- Synonym
- 2-[(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-propanoic acid Synonym
- SU 5402 Synonym
- 3-[3-(2-Carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.33 g/mol | CAS Common Chemistry |
| 296.326 g/mol | RDKit | |
| 297.334 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC1=C(C=C2C(=O)NC=3C=CC=CC32)NC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=JNDVEAXZWJIOKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.67999999999999 Ų | RDKit |
| 85.68 Ų | RDKit | |
| 81.89 Ų | chempirical lib | |
| LogP | 3.482520000000001 | RDKit |
| 3.4825 | RDKit | |
| Molar Refractivity | 85.52330000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| Exact Mass | 296.11609237199997 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 = 296.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H16N2O3.
