methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate

C16H17NO4 — CID 77100945

IUPACmethyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate
SMILESCCC(=CCN1C(=O)C(=O)c2cc(C)ccc21)C(=O)OC
InChIInChI=1S/C16H17NO4/c1-4-11(16(20)21-3)7-8-17-13-6-5-10(2)9-12(13)14(18)15(17)19/h5-7,9H,4,8H2,1-3H3
InChIKeyTTWBLSLWALBHJV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.03
Rot. Bonds4

About methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate

methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate (PubChem CID 77100945) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate
PubChem CID77100945
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate
SMILESCCC(=CCN1C(=O)C(=O)c2cc(C)ccc21)C(=O)OC
InChIInChI=1S/C16H17NO4/c1-4-11(16(20)21-3)7-8-17-13-6-5-10(2)9-12(13)14(18)15(17)19/h5-7,9H,4,8H2,1-3H3
InChIKeyTTWBLSLWALBHJV-UHFFFAOYSA-N
XLogP2.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate (CID 77100945) is methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate is CCC(=CCN1C(=O)C(=O)c2cc(C)ccc21)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate?
The InChIKey is TTWBLSLWALBHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-11(16(20)21-3)7-8-17-13-6-5-10(2)9-12(13)14(18)15(17)19/h5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate?
methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate has a molecular weight of 287.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(5-methyl-2,3-dioxoindol-1-yl)but-2-enoate is sourced from PubChem (CID 77100945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).