methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate

C14H14N2O3 — CID 5390934

IUPACmethyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C14H14N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-8,15H,1-2H3,(H,16,17)/b13-7+
InChIKeyYJKNOKDIPSUPEC-NTUHNPAUSA-N
MW258.28 g/mol
LogP1.82
Rot. Bonds3

About methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate

methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate (PubChem CID 5390934) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate
PubChem CID5390934
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namemethyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C14H14N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-8,15H,1-2H3,(H,16,17)/b13-7+
InChIKeyYJKNOKDIPSUPEC-NTUHNPAUSA-N
XLogP1.82
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate (CID 5390934) is methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate is COC(=O)/C(=C\c1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is YJKNOKDIPSUPEC-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-8,15H,1-2H3,(H,16,17)/b13-7+.
What are the key properties of methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate?
methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-3-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 5390934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).