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

C28H23N3O3 — CID 11619293

IUPAC2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(CCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H23N3O3/c29-18-22(17-23-19-30(20-27(32)33)26-14-8-7-13-25(23)26)28(34)31(24-11-5-2-6-12-24)16-15-21-9-3-1-4-10-21/h1-14,17,19H,15-16,20H2,(H,32,33)/b22-17+
InChIKeyJDOBKGGIABFUGU-OQKWZONESA-N
MW449.51 g/mol
LogP4.91
Rot. Bonds8

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

2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid (PubChem CID 11619293) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid
PubChem CID11619293
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(CCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H23N3O3/c29-18-22(17-23-19-30(20-27(32)33)26-14-8-7-13-25(23)26)28(34)31(24-11-5-2-6-12-24)16-15-21-9-3-1-4-10-21/h1-14,17,19H,15-16,20H2,(H,32,33)/b22-17+
InChIKeyJDOBKGGIABFUGU-OQKWZONESA-N
XLogP4.91
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.91
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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9-Carbazoleacetic acid
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Indolylacryloylglycine
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CID 52920263
2-[5-Fluoro-2-methyl-3-[[6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-yl]methyl]indol-1-yl]acetic acid
CID 57505195
(2-phenyl-1H-indol-1-yl)acetic acid
CID 4303053
{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
[3-(1,3-Dimethyl-2,4,6-trioxo-tetrahydro-pyrimidin-5-ylidenemethyl)-indol-1-yl]-acetic acid methyl ester
CID 2272415

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid (CID 11619293) is 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(CCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is JDOBKGGIABFUGU-OQKWZONESA-N. The full InChI is InChI=1S/C28H23N3O3/c29-18-22(17-23-19-30(20-27(32)33)26-14-8-7-13-25(23)26)28(34)31(24-11-5-2-6-12-24)16-15-21-9-3-1-4-10-21/h1-14,17,19H,15-16,20H2,(H,32,33)/b22-17+.
What are the key properties of 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 449.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11619293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).