(1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate

C14H19NO2 — CID 140562023

IUPAC(1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2=C(C=CCC2)N1CC
InChIInChI=1S/C14H19NO2/c1-4-15-12-8-6-5-7-11(12)9-13(15)17-14(16)10(2)3/h6,8,13H,2,4-5,7,9H2,1,3H3
InChIKeyLTOIBNRJXUIJLM-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.76
Rot. Bonds3

About (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate

(1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate (PubChem CID 140562023) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate
PubChem CID140562023
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2=C(C=CCC2)N1CC
InChIInChI=1S/C14H19NO2/c1-4-15-12-8-6-5-7-11(12)9-13(15)17-14(16)10(2)3/h6,8,13H,2,4-5,7,9H2,1,3H3
InChIKeyLTOIBNRJXUIJLM-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate (CID 140562023) is (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2=C(C=CCC2)N1CC.
What is the InChIKey of (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate?
The InChIKey is LTOIBNRJXUIJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-15-12-8-6-5-7-11(12)9-13(15)17-14(16)10(2)3/h6,8,13H,2,4-5,7,9H2,1,3H3.
What are the key properties of (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate?
(1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,3,4,5-tetrahydroindol-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 140562023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).