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

C27H21N3O3 — CID 11532165

IUPAC2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3O3/c28-16-21(15-22-18-29(19-26(31)32)25-14-8-7-13-24(22)25)27(33)30(23-11-5-2-6-12-23)17-20-9-3-1-4-10-20/h1-15,18H,17,19H2,(H,31,32)/b21-15+
InChIKeyRITHQVLBROTCDZ-RCCKNPSSSA-N
MW435.48 g/mol
LogP4.87
Rot. Bonds7

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

2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 11532165) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID11532165
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3O3/c28-16-21(15-22-18-29(19-26(31)32)25-14-8-7-13-24(22)25)27(33)30(23-11-5-2-6-12-23)17-20-9-3-1-4-10-20/h1-15,18H,17,19H2,(H,31,32)/b21-15+
InChIKeyRITHQVLBROTCDZ-RCCKNPSSSA-N
XLogP4.87
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.87
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'}

Analyze 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Cyano-3-(1-phenylindol-3-yl)acrylate
CID 6438504
1H-Indole-1-acetic acid
CID 90448
2-(3-cyano-1H-indol-1-yl)acetic acid
CID 652683
9-Carbazoleacetic acid
CID 2815870
Indolylacryloylglycine
CID 5370648
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
2-(3-((1-(2,4-difluorobenzyl)-6-oxo-1,6-dihydropyridazin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
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)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 11532165) is 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is RITHQVLBROTCDZ-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H21N3O3/c28-16-21(15-22-18-29(19-26(31)32)25-14-8-7-13-24(22)25)27(33)30(23-11-5-2-6-12-23)17-20-9-3-1-4-10-20/h1-15,18H,17,19H2,(H,31,32)/b21-15+.
What are the key properties of 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 435.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(N-benzylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11532165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).