2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C22H19N3O4 — CID 1131467

IUPAC2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C22H19N3O4/c1-2-29-18-9-7-17(8-10-18)24-22(28)15(12-23)11-16-13-25(14-21(26)27)20-6-4-3-5-19(16)20/h3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b15-11+
InChIKeyJYPFUZLNEHZZDK-RVDMUPIBSA-N
MW389.41 g/mol
LogP3.67
Rot. Bonds7

About 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 1131467) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID1131467
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C22H19N3O4/c1-2-29-18-9-7-17(8-10-18)24-22(28)15(12-23)11-16-13-25(14-21(26)27)20-6-4-3-5-19(16)20/h3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b15-11+
InChIKeyJYPFUZLNEHZZDK-RVDMUPIBSA-N
XLogP3.67
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 1131467) is 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CCOc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is JYPFUZLNEHZZDK-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-2-29-18-9-7-17(8-10-18)24-22(28)15(12-23)11-16-13-25(14-21(26)27)20-6-4-3-5-19(16)20/h3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b15-11+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 389.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 1131467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).