ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate

C20H23NO2 — CID 66869310

IUPACethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2=C(C#Cc3cccc(C)c3)CCCC21
InChIInChI=1S/C20H23NO2/c1-3-23-20(22)21-13-12-18-17(8-5-9-19(18)21)11-10-16-7-4-6-15(2)14-16/h4,6-7,14,19H,3,5,8-9,12-13H2,1-2H3
InChIKeyNPYOBWOVEFAZLC-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.06
Rot. Bonds1

About ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate

ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate (PubChem CID 66869310) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
PubChem CID66869310
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2=C(C#Cc3cccc(C)c3)CCCC21
InChIInChI=1S/C20H23NO2/c1-3-23-20(22)21-13-12-18-17(8-5-9-19(18)21)11-10-16-7-4-6-15(2)14-16/h4,6-7,14,19H,3,5,8-9,12-13H2,1-2H3
InChIKeyNPYOBWOVEFAZLC-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate (CID 66869310) is ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate is CCOC(=O)N1CCC2=C(C#Cc3cccc(C)c3)CCCC21.
What is the InChIKey of ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is NPYOBWOVEFAZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-23-20(22)21-13-12-18-17(8-5-9-19(18)21)11-10-16-7-4-6-15(2)14-16/h4,6-7,14,19H,3,5,8-9,12-13H2,1-2H3.
What are the key properties of ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methylphenyl)ethynyl]-2,3,5,6,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 66869310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).