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

C22H19N3O3 — CID 1135955

IUPAC2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C22H19N3O3/c1-2-15-7-9-18(10-8-15)24-22(28)16(12-23)11-17-13-25(14-21(26)27)20-6-4-3-5-19(17)20/h3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b16-11+
InChIKeyLYJMOHHMYYMADW-LFIBNONCSA-N
MW373.41 g/mol
LogP3.83
Rot. Bonds6

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

2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 1135955) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID1135955
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C22H19N3O3/c1-2-15-7-9-18(10-8-15)24-22(28)16(12-23)11-17-13-25(14-21(26)27)20-6-4-3-5-19(17)20/h3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b16-11+
InChIKeyLYJMOHHMYYMADW-LFIBNONCSA-N
XLogP3.83
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.83
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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Related Compounds

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CID 823206
2-Cyano-3-(1-phenylindol-3-yl)acrylate
CID 6438504
2-(3-cyano-1H-indol-1-yl)acetic acid
CID 652683
Indolylacryloylglycine
CID 5370648
2-cyano-3-(1H-indol-3-yl)acrylamide
CID 1551085
(E)-N-hydroxy-3-[4-[[2-(1-methylindol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 11024529
2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
{3-[(1E)-3-(benzylamino)-2-cyano-3-oxoprop-1-en-1-yl]-1H-indol-1-yl}acetic acid
CID 6255227
(3-{(1E)-3-[(3-bromophenyl)amino]-2-cyano-3-oxoprop-1-en-1-yl}-1H-indol-1-yl)acetic acid
CID 1268975
Alpha-cyano-3-indoleacrylamide
CID 246851
(E)-2-cyano-3-(1H-indol-5-yl)-N-(1-phenylethyl)prop-2-enamide
CID 5329273
3-(4-aminophenyl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327705

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 1135955) is 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CCc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is LYJMOHHMYYMADW-LFIBNONCSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-2-15-7-9-18(10-8-15)24-22(28)16(12-23)11-17-13-25(14-21(26)27)20-6-4-3-5-19(17)20/h3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b16-11+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 1135955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).