(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide

C15H18N2O2 — CID 2330522

IUPAC(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
SMILESCN1/C(=C/C(=O)CC(N)=O)C(C)(C)c2ccccc21
InChIInChI=1S/C15H18N2O2/c1-15(2)11-6-4-5-7-12(11)17(3)13(15)8-10(18)9-14(16)19/h4-8H,9H2,1-3H3,(H2,16,19)/b13-8+
InChIKeyDCJADGFCADXFBX-MDWZMJQESA-N
MW258.32 g/mol
LogP1.74
Rot. Bonds3

About (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide

(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide (PubChem CID 2330522) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide.

Molecular Properties

Compound Name(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
PubChem CID2330522
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
SMILESCN1/C(=C/C(=O)CC(N)=O)C(C)(C)c2ccccc21
InChIInChI=1S/C15H18N2O2/c1-15(2)11-6-4-5-7-12(11)17(3)13(15)8-10(18)9-14(16)19/h4-8H,9H2,1-3H3,(H2,16,19)/b13-8+
InChIKeyDCJADGFCADXFBX-MDWZMJQESA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2480408
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
(3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 134041669
(3E)-1-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 97428990

Frequently Asked Questions

What is the IUPAC name of (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide?
The IUPAC name of (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide (CID 2330522) is (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide.
What is the SMILES notation for (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide?
The canonical SMILES for (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide is CN1/C(=C/C(=O)CC(N)=O)C(C)(C)c2ccccc21.
What is the InChIKey of (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide?
The InChIKey is DCJADGFCADXFBX-MDWZMJQESA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2)11-6-4-5-7-12(11)17(3)13(15)8-10(18)9-14(16)19/h4-8H,9H2,1-3H3,(H2,16,19)/b13-8+.
What are the key properties of (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide?
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide has a molecular weight of 258.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide is sourced from PubChem (CID 2330522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).