3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid

C42H43N3O5 — CID 143968225

IUPAC3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid
SMILESCCCCC1(Cc2ccccc2)c2c(ccc3ccccc23)N(CCC(=O)O)C1/C=C/C(C#N)=C/C=C1\OC2=C(C=CCC2)N1CCC(=O)O
InChIInChI=1S/C42H43N3O5/c1-2-3-25-42(28-30-11-5-4-6-12-30)37(44(26-23-39(46)47)35-20-19-32-13-7-8-14-33(32)41(35)42)21-17-31(29-43)18-22-38-45(27-24-40(48)49)34-15-9-10-16-36(34)50-38/h4-9,11-15,17-22,37H,2-3,10,16,23-28H2,1H3,(H,46,47)(H,48,49)/b21-17+,31-18-,38-22-
InChIKeyUOGKWJJNDYJGMV-XIYPQITFSA-N
MW669.82 g/mol
LogP8.39
Rot. Bonds14

About 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid

3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid (PubChem CID 143968225) has the molecular formula C42H43N3O5 and a molecular weight of 669.82 g/mol. Its IUPAC name is 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid
PubChem CID143968225
Molecular FormulaC42H43N3O5
Molecular Weight669.82 g/mol
Exact Mass669.32
IUPAC Name3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid
SMILESCCCCC1(Cc2ccccc2)c2c(ccc3ccccc23)N(CCC(=O)O)C1/C=C/C(C#N)=C/C=C1\OC2=C(C=CCC2)N1CCC(=O)O
InChIInChI=1S/C42H43N3O5/c1-2-3-25-42(28-30-11-5-4-6-12-30)37(44(26-23-39(46)47)35-20-19-32-13-7-8-14-33(32)41(35)42)21-17-31(29-43)18-22-38-45(27-24-40(48)49)34-15-9-10-16-36(34)50-38/h4-9,11-15,17-22,37H,2-3,10,16,23-28H2,1H3,(H,46,47)(H,48,49)/b21-17+,31-18-,38-22-
InChIKeyUOGKWJJNDYJGMV-XIYPQITFSA-N
XLogP8.39
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic 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

3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid
CID 58321799
3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid
CID 161042313
(2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole
CID 121322205
3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid
CID 122451552
3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 140612881
3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid
CID 158554080
3-[2-[(1E,3Z,5Z)-3-cyano-5-[1-(2-formyloxyethyl)-3-hexadecyl-3-methylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 140569942
2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 58683353
3-[3-benzyl-2-[(1E,3E,5Z)-5-[3-benzyl-1-(2-formyloxyethyl)-3-methylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 160969021
4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid
CID 155248066
3-[2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1,2-dihydroindol-1-ium-1-yl]propanoic acid
CID 140612865
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid (CID 143968225) is 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid is CCCCC1(Cc2ccccc2)c2c(ccc3ccccc23)N(CCC(=O)O)C1/C=C/C(C#N)=C/C=C1\OC2=C(C=CCC2)N1CCC(=O)O.
What is the InChIKey of 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid?
The InChIKey is UOGKWJJNDYJGMV-XIYPQITFSA-N. The full InChI is InChI=1S/C42H43N3O5/c1-2-3-25-42(28-30-11-5-4-6-12-30)37(44(26-23-39(46)47)35-20-19-32-13-7-8-14-33(32)41(35)42)21-17-31(29-43)18-22-38-45(27-24-40(48)49)34-15-9-10-16-36(34)50-38/h4-9,11-15,17-22,37H,2-3,10,16,23-28H2,1H3,(H,46,47)(H,48,49)/b21-17+,31-18-,38-22-.
What are the key properties of 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid?
3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid has a molecular weight of 669.82 g/mol, XLogP of 8.39, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 143968225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).