4ME
- Molecular formula
- C10 H9 N O2
- Molecular weight (g/mol)
- 175.19
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- methyl 1H-indole-4-carboxylate
- SMILES
- COC(=O)c1cccc2c1cc[nH]2
- Isomeric SMILES
- COC(=O)c1cccc2c1cc[nH]2
- InChI
- InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3
- InChIKey
- WEAXQUBYRSEBJD-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 2
- HBD
- 1
- TPSA (Ų)
- 42.09
- cLogP
- 1.95
- Chiral atoms
- 0
- Molar refractivity
- 49.64
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.1
- Formal charge
- 0
Calculated properties
QED0.673
NPScore-0.07166044
SAScore6.766734346