(E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid

C19H22N2O3 — CID 142857951

IUPAC(E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid
SMILESCC(C)=C(/C=C1\C(=O)Nc2ccccc21)N/C(C)=C/CCC(=O)O
InChIInChI=1S/C19H22N2O3/c1-12(2)17(20-13(3)7-6-10-18(22)23)11-15-14-8-4-5-9-16(14)21-19(15)24/h4-5,7-9,11,20H,6,10H2,1-3H3,(H,21,24)(H,22,23)/b13-7+,15-11-
InChIKeyGBOFLAQTLZHZOR-SGLMTQOWSA-N
MW326.40 g/mol
LogP3.67
Rot. Bonds6

About (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid

(E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid (PubChem CID 142857951) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid
PubChem CID142857951
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid
SMILESCC(C)=C(/C=C1\C(=O)Nc2ccccc21)N/C(C)=C/CCC(=O)O
InChIInChI=1S/C19H22N2O3/c1-12(2)17(20-13(3)7-6-10-18(22)23)11-15-14-8-4-5-9-16(14)21-19(15)24/h4-5,7-9,11,20H,6,10H2,1-3H3,(H,21,24)(H,22,23)/b13-7+,15-11-
InChIKeyGBOFLAQTLZHZOR-SGLMTQOWSA-N
XLogP3.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid with MolForge

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Related Compounds

(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
(3Z)-3-phenacylidene-1H-indol-2-one
CID 682362
(2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 2345191
(3E)-3-[(E)-3-methyl-2-oxo-4-phenylbut-3-enylidene]-1H-indol-2-one
CID 10446890
(E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid
CID 142189743
3-[2-(5-methylfuran-2-yl)-2-oxoethylidene]-1H-indol-2-one
CID 71835393
N-[4-[(2E)-2-(2-oxo-1H-indol-3-ylidene)acetyl]phenyl]propane-1-sulfonamide
CID 171390286
(5E)-5-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)pentanoic acid
CID 6449689
(3E)-3-(2-hydroxypropylidene)-1H-indol-2-one
CID 177425892
N-hydroxy-2-(6-oxo-5H-benzo[c][1]benzazepin-11-ylidene)acetamide
CID 72560727
1H-indole-2,3-dione;2-(methylamino)acetic acid
CID 69118743

Frequently Asked Questions

What is the IUPAC name of (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid?
The IUPAC name of (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid (CID 142857951) is (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid is CC(C)=C(/C=C1\C(=O)Nc2ccccc21)N/C(C)=C/CCC(=O)O.
What is the InChIKey of (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid?
The InChIKey is GBOFLAQTLZHZOR-SGLMTQOWSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12(2)17(20-13(3)7-6-10-18(22)23)11-15-14-8-4-5-9-16(14)21-19(15)24/h4-5,7-9,11,20H,6,10H2,1-3H3,(H,21,24)(H,22,23)/b13-7+,15-11-.
What are the key properties of (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid?
(E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid is sourced from PubChem (CID 142857951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).