1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide

C35H51F3N6O4 — CID 142108777

IUPAC1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide
SMILESC/C=C\C=C(/C)CC(NC(=O)C(C)C)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F.C=NC.CCN1CCCC1
InChIInChI=1S/C27H33F3N4O4.C6H13N.C2H5N/c1-5-6-9-17(4)12-22(34-25(37)16(2)3)26(38)32-15-23(35)33-21(24(36)27(28,29)30)13-18-14-31-20-11-8-7-10-19(18)20;1-2-7-5-3-4-6-7;1-3-2/h5-11,14,16,21-22,31H,12-13,15H2,1-4H3,(H,32,38)(H,33,35)(H,34,37);2-6H2,1H3;1H2,2H3/b6-5-,17-9+;;
InChIKeyVRUGHMUBGLNDKV-IPXQYTDASA-N
MW676.83 g/mol
LogP4.91
Rot. Bonds13

About 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide

1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide (PubChem CID 142108777) has the molecular formula C35H51F3N6O4 and a molecular weight of 676.83 g/mol. Its IUPAC name is 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide.

Molecular Properties

Compound Name1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide
PubChem CID142108777
Molecular FormulaC35H51F3N6O4
Molecular Weight676.83 g/mol
Exact Mass676.39
IUPAC Name1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide
SMILESC/C=C\C=C(/C)CC(NC(=O)C(C)C)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F.C=NC.CCN1CCCC1
InChIInChI=1S/C27H33F3N4O4.C6H13N.C2H5N/c1-5-6-9-17(4)12-22(34-25(37)16(2)3)26(38)32-15-23(35)33-21(24(36)27(28,29)30)13-18-14-31-20-11-8-7-10-19(18)20;1-2-7-5-3-4-6-7;1-3-2/h5-11,14,16,21-22,31H,12-13,15H2,1-4H3,(H,32,38)(H,33,35)(H,34,37);2-6H2,1H3;1H2,2H3/b6-5-,17-9+;;
InChIKeyVRUGHMUBGLNDKV-IPXQYTDASA-N
XLogP4.91
TPSA135.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.83
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide 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-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10232893
3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10280070
3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10145347
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide
CID 142108860
3-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10167627
3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10122615
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 122376498
4-(2-aminopropanoylamino)-5-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18234725

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide?
The IUPAC name of 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide (CID 142108777) is 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide.
What is the SMILES notation for 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide?
The canonical SMILES for 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide is C/C=C\C=C(/C)CC(NC(=O)C(C)C)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F.C=NC.CCN1CCCC1.
What is the InChIKey of 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide?
The InChIKey is VRUGHMUBGLNDKV-IPXQYTDASA-N. The full InChI is InChI=1S/C27H33F3N4O4.C6H13N.C2H5N/c1-5-6-9-17(4)12-22(34-25(37)16(2)3)26(38)32-15-23(35)33-21(24(36)27(28,29)30)13-18-14-31-20-11-8-7-10-19(18)20;1-2-7-5-3-4-6-7;1-3-2/h5-11,14,16,21-22,31H,12-13,15H2,1-4H3,(H,32,38)(H,33,35)(H,34,37);2-6H2,1H3;1H2,2H3/b6-5-,17-9+;;.
What are the key properties of 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide?
1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide has a molecular weight of 676.83 g/mol, XLogP of 4.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide is sourced from PubChem (CID 142108777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).