5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid

C18H14N2O4 — CID 118108330

IUPAC5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C18H14N2O4/c1-24-12-2-4-15-14(10-12)13(17(20-15)18(22)23)3-5-16(21)11-6-8-19-9-7-11/h2-10,20H,1H3,(H,22,23)/b5-3+
InChIKeyRNEVHONEHJAXCZ-HWKANZROSA-N
MW322.32 g/mol
LogP3.17
Rot. Bonds5

About 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid

5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 118108330) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID118108330
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(/C=C/C(=O)c3ccncc3)c2c1
InChIInChI=1S/C18H14N2O4/c1-24-12-2-4-15-14(10-12)13(17(20-15)18(22)23)3-5-16(21)11-6-8-19-9-7-11/h2-10,20H,1H3,(H,22,23)/b5-3+
InChIKeyRNEVHONEHJAXCZ-HWKANZROSA-N
XLogP3.17
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid (CID 118108330) is 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid is COc1ccc2[nH]c(C(=O)O)c(/C=C/C(=O)c3ccncc3)c2c1.
What is the InChIKey of 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is RNEVHONEHJAXCZ-HWKANZROSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-24-12-2-4-15-14(10-12)13(17(20-15)18(22)23)3-5-16(21)11-6-8-19-9-7-11/h2-10,20H,1H3,(H,22,23)/b5-3+.
What are the key properties of 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid?
5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118108330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).