1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine

C21H20FN — CID 167135969

IUPAC1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine
SMILESFc1cccc(C#Cc2ccc3c(c2)CCC3N2CCCC2)c1
InChIInChI=1S/C21H20FN/c22-19-5-3-4-16(15-19)6-7-17-8-10-20-18(14-17)9-11-21(20)23-12-1-2-13-23/h3-5,8,10,14-15,21H,1-2,9,11-13H2
InChIKeyIQZNNUKIVSXIKB-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.31
Rot. Bonds1

About 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine

1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine (PubChem CID 167135969) has the molecular formula C21H20FN and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine.

Molecular Properties

Compound Name1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine
PubChem CID167135969
Molecular FormulaC21H20FN
Molecular Weight305.40 g/mol
Exact Mass305.16
IUPAC Name1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine
SMILESFc1cccc(C#Cc2ccc3c(c2)CCC3N2CCCC2)c1
InChIInChI=1S/C21H20FN/c22-19-5-3-4-16(15-19)6-7-17-8-10-20-18(14-17)9-11-21(20)23-12-1-2-13-23/h3-5,8,10,14-15,21H,1-2,9,11-13H2
InChIKeyIQZNNUKIVSXIKB-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine?
The IUPAC name of 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine (CID 167135969) is 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine.
What is the SMILES notation for 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine?
The canonical SMILES for 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine is Fc1cccc(C#Cc2ccc3c(c2)CCC3N2CCCC2)c1.
What is the InChIKey of 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine?
The InChIKey is IQZNNUKIVSXIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN/c22-19-5-3-4-16(15-19)6-7-17-8-10-20-18(14-17)9-11-21(20)23-12-1-2-13-23/h3-5,8,10,14-15,21H,1-2,9,11-13H2.
What are the key properties of 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine?
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine has a molecular weight of 305.40 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine is sourced from PubChem (CID 167135969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).