2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid

C23H19N3O3 — CID 67274317

IUPAC2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid
SMILESC=CCN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H19N3O3/c1-2-12-26(19-8-4-3-5-9-19)23(29)17(14-24)13-18-15-25(16-22(27)28)21-11-7-6-10-20(18)21/h2-11,13,15H,1,12,16H2,(H,27,28)
InChIKeyMDTDOHMYBHTJSC-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.85
Rot. Bonds7

About 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid

2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67274317) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid
PubChem CID67274317
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid
SMILESC=CCN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H19N3O3/c1-2-12-26(19-8-4-3-5-9-19)23(29)17(14-24)13-18-15-25(16-22(27)28)21-11-7-6-10-20(18)21/h2-11,13,15H,1,12,16H2,(H,27,28)
InChIKeyMDTDOHMYBHTJSC-UHFFFAOYSA-N
XLogP3.85
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11530944
2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273793
2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273188
2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69495640
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69478521
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 6296082
2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274412
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 71552161
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid (CID 67274317) is 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid is C=CCN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is MDTDOHMYBHTJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-2-12-26(19-8-4-3-5-9-19)23(29)17(14-24)13-18-15-25(16-22(27)28)21-11-7-6-10-20(18)21/h2-11,13,15H,1,12,16H2,(H,27,28).
What are the key properties of 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid?
2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67274317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).