methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate

C17H19NO4 — CID 139218288

IUPACmethyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate
SMILESC=CCC1(OC/C=C/C(=O)OC)C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H19NO4/c1-4-11-17(22-12-7-10-15(19)21-3)13-8-5-6-9-14(13)18(2)16(17)20/h4-10H,1,11-12H2,2-3H3/b10-7+
InChIKeyAWBFNNNGLACWIU-JXMROGBWSA-N
MW301.34 g/mol
LogP2.18
Rot. Bonds6

About methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate

methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate (PubChem CID 139218288) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate
PubChem CID139218288
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate
SMILESC=CCC1(OC/C=C/C(=O)OC)C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H19NO4/c1-4-11-17(22-12-7-10-15(19)21-3)13-8-5-6-9-14(13)18(2)16(17)20/h4-10H,1,11-12H2,2-3H3/b10-7+
InChIKeyAWBFNNNGLACWIU-JXMROGBWSA-N
XLogP2.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate?
The IUPAC name of methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate (CID 139218288) is methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate?
The canonical SMILES for methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate is C=CCC1(OC/C=C/C(=O)OC)C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate?
The InChIKey is AWBFNNNGLACWIU-JXMROGBWSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-11-17(22-12-7-10-15(19)21-3)13-8-5-6-9-14(13)18(2)16(17)20/h4-10H,1,11-12H2,2-3H3/b10-7+.
What are the key properties of methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate?
methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate has a molecular weight of 301.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)oxybut-2-enoate is sourced from PubChem (CID 139218288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).