5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid

C18H16N2O3 — CID 138520821

IUPAC5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2c(c1)CN(C(=O)O)C2
InChIInChI=1S/C18H16N2O3/c21-17(9-6-13-4-2-1-3-5-13)19-16-8-7-14-11-20(18(22)23)12-15(14)10-16/h1-10H,11-12H2,(H,19,21)(H,22,23)/b9-6+
InChIKeyLGFXVVPRHLWIDW-RMKNXTFCSA-N
MW308.34 g/mol
LogP3.33
Rot. Bonds3

About 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid

5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 138520821) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID138520821
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2c(c1)CN(C(=O)O)C2
InChIInChI=1S/C18H16N2O3/c21-17(9-6-13-4-2-1-3-5-13)19-16-8-7-14-11-20(18(22)23)12-15(14)10-16/h1-10H,11-12H2,(H,19,21)(H,22,23)/b9-6+
InChIKeyLGFXVVPRHLWIDW-RMKNXTFCSA-N
XLogP3.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenylprop-2-enamide
CID 713159
(Z)-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenylprop-2-enamide
CID 22299082
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-N-(2H-benzotriazol-5-yl)-3-phenylprop-2-enamide
CID 22614183
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-N-(3-hydroxy-4-methylphenyl)-3-phenylprop-2-enamide
CID 837187
(E)-N-(4-chloro-3-methylphenyl)-3-phenylprop-2-enamide
CID 59569556
(E)-N-(4-bromo-3-iodophenyl)-3-phenylprop-2-enamide
CID 114259316
3-phenyl-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1055016
(E)-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 874970
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid (CID 138520821) is 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid is O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)CN(C(=O)O)C2.
What is the InChIKey of 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is LGFXVVPRHLWIDW-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17(9-6-13-4-2-1-3-5-13)19-16-8-7-14-11-20(18(22)23)12-15(14)10-16/h1-10H,11-12H2,(H,19,21)(H,22,23)/b9-6+.
What are the key properties of 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid?
5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 138520821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).