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

C20H15N3O3 — CID 797803

IUPAC2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C20H15N3O3/c21-11-14(20(26)22-16-6-2-1-3-7-16)10-15-12-23(13-19(24)25)18-9-5-4-8-17(15)18/h1-10,12H,13H2,(H,22,26)(H,24,25)/b14-10+
InChIKeyFNCNQQRAGRUAGW-GXDHUFHOSA-N
MW345.36 g/mol
LogP3.27
Rot. Bonds5

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

2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 797803) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID797803
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C20H15N3O3/c21-11-14(20(26)22-16-6-2-1-3-7-16)10-15-12-23(13-19(24)25)18-9-5-4-8-17(15)18/h1-10,12H,13H2,(H,22,26)(H,24,25)/b14-10+
InChIKeyFNCNQQRAGRUAGW-GXDHUFHOSA-N
XLogP3.27
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 797803) is 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is FNCNQQRAGRUAGW-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H15N3O3/c21-11-14(20(26)22-16-6-2-1-3-7-16)10-15-12-23(13-19(24)25)18-9-5-4-8-17(15)18/h1-10,12H,13H2,(H,22,26)(H,24,25)/b14-10+.
What are the key properties of 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 345.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 797803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).