ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate

C14H14O2 — CID 176935237

IUPACethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H14O2/c1-2-16-14(15)9-7-11-6-8-12-4-3-5-13(12)10-11/h6,8,10H,2-5H2,1H3
InChIKeyPIBOXAQAENPFOA-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.09
Rot. Bonds1

About ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate

ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate (PubChem CID 176935237) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
PubChem CID176935237
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Nameethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H14O2/c1-2-16-14(15)9-7-11-6-8-12-4-3-5-13(12)10-11/h6,8,10H,2-5H2,1H3
InChIKeyPIBOXAQAENPFOA-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
5-[2-[4-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]phenyl]ethynyl]-2,3-dihydro-1H-indene
CID 59146823
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
1-(5,6,7,8-tetrahydronaphthalen-2-yl)pent-1-yn-3-amine
CID 106226262
ethyl 2-(2,3-dihydro-1H-inden-5-yl)-2-(dimethylamino)acetate
CID 116914231
ethyl N-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamate
CID 110787782
ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
ethyl 4-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 54927474
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706658
ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)pentanoate
CID 79040702

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate (CID 176935237) is ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate is CCOC(=O)C#Cc1ccc2c(c1)CCC2.
What is the InChIKey of ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate?
The InChIKey is PIBOXAQAENPFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-2-16-14(15)9-7-11-6-8-12-4-3-5-13(12)10-11/h6,8,10H,2-5H2,1H3.
What are the key properties of ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate?
ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate has a molecular weight of 214.26 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate is sourced from PubChem (CID 176935237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).