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

C23H22FNO2 — CID 164560583

IUPACmethyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1
InChIInChI=1S/C23H22FNO2/c1-27-23(26)19-11-12-25(15-19)22-10-8-18-13-17(7-9-21(18)22)6-5-16-3-2-4-20(24)14-16/h2-4,7,9,13-14,19,22H,8,10-12,15H2,1H3/t19-,22?/m1/s1
InChIKeyLOWKCJMFPKTQLZ-LCQOSCCDSA-N
MW363.43 g/mol
LogP3.71
Rot. Bonds2

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

methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate (PubChem CID 164560583) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
PubChem CID164560583
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Namemethyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1
InChIInChI=1S/C23H22FNO2/c1-27-23(26)19-11-12-25(15-19)22-10-8-18-13-17(7-9-21(18)22)6-5-16-3-2-4-20(24)14-16/h2-4,7,9,13-14,19,22H,8,10-12,15H2,1H3/t19-,22?/m1/s1
InChIKeyLOWKCJMFPKTQLZ-LCQOSCCDSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate 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 (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate (CID 164560583) is methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1.
What is the InChIKey of methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate?
The InChIKey is LOWKCJMFPKTQLZ-LCQOSCCDSA-N. The full InChI is InChI=1S/C23H22FNO2/c1-27-23(26)19-11-12-25(15-19)22-10-8-18-13-17(7-9-21(18)22)6-5-16-3-2-4-20(24)14-16/h2-4,7,9,13-14,19,22H,8,10-12,15H2,1H3/t19-,22?/m1/s1.
What are the key properties of methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate?
methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 164560583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).