3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C42H40N6O4 — CID 54569098

IUPAC3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCN(CC)c1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)O)C4)cc3)c(-c3ccc(C=CC(=O)NCCc4c[nH]c5ccccc45)cc3)[nH]2)cc1
InChIInChI=1S/C42H40N6O4/c1-3-48(4-2)33-20-18-31(19-21-33)41-45-39(40(46-41)30-16-14-28(15-17-30)36-25-37(42(50)51)52-47-36)29-12-9-27(10-13-29)11-22-38(49)43-24-23-32-26-44-35-8-6-5-7-34(32)35/h5-22,26,37,44H,3-4,23-25H2,1-2H3,(H,43,49)(H,45,46)(H,50,51)
InChIKeyZVYXPTGUUGLXCA-UHFFFAOYSA-N
MW692.82 g/mol
LogP7.69
Rot. Bonds13

About 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 54569098) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID54569098
Molecular FormulaC42H40N6O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Name3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCN(CC)c1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)O)C4)cc3)c(-c3ccc(C=CC(=O)NCCc4c[nH]c5ccccc45)cc3)[nH]2)cc1
InChIInChI=1S/C42H40N6O4/c1-3-48(4-2)33-20-18-31(19-21-33)41-45-39(40(46-41)30-16-14-28(15-17-30)36-25-37(42(50)51)52-47-36)29-12-9-27(10-13-29)11-22-38(49)43-24-23-32-26-44-35-8-6-5-7-34(32)35/h5-22,26,37,44H,3-4,23-25H2,1-2H3,(H,43,49)(H,45,46)(H,50,51)
InChIKeyZVYXPTGUUGLXCA-UHFFFAOYSA-N
XLogP7.69
TPSA135.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 70249240
(E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 5458878
3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 70249383
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51164019
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 17426636
(2E,4E)-N-[2-(1H-indol-3-yl)ethyl]hexa-2,4-dienamide
CID 47101909
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
(E)-N-[3-[4-[[ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]propyl]-3-pyridin-3-ylprop-2-enamide
CID 145100169
2-(diethylamino)-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-4-carboxamide
CID 109309635
(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58613709
N-[3-(N-ethylanilino)propyl]-4-(1H-indol-3-yl)butanamide
CID 55452531

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 54569098) is 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CCN(CC)c1ccc(-c2nc(-c3ccc(C4=NOC(C(=O)O)C4)cc3)c(-c3ccc(C=CC(=O)NCCc4c[nH]c5ccccc45)cc3)[nH]2)cc1.
What is the InChIKey of 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZVYXPTGUUGLXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-3-48(4-2)33-20-18-31(19-21-33)41-45-39(40(46-41)30-16-14-28(15-17-30)36-25-37(42(50)51)52-47-36)29-12-9-27(10-13-29)11-22-38(49)43-24-23-32-26-44-35-8-6-5-7-34(32)35/h5-22,26,37,44H,3-4,23-25H2,1-2H3,(H,43,49)(H,45,46)(H,50,51).
What are the key properties of 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 692.82 g/mol, XLogP of 7.69, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 54569098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).