methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate

C24H24FNO2 — CID 164560620

IUPACmethyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CC1
InChIInChI=1S/C24H24FNO2/c1-28-24(27)19-11-13-26(14-12-19)23-10-8-20-15-18(7-9-22(20)23)6-5-17-3-2-4-21(25)16-17/h2-4,7,9,15-16,19,23H,8,10-14H2,1H3
InChIKeyPQOXPHZOGBVODK-UHFFFAOYSA-N
MW377.46 g/mol
LogP4.10
Rot. Bonds2

About methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate

methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate (PubChem CID 164560620) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
PubChem CID164560620
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Namemethyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CC1
InChIInChI=1S/C24H24FNO2/c1-28-24(27)19-11-13-26(14-12-19)23-10-8-20-15-18(7-9-22(20)23)6-5-17-3-2-4-21(25)16-17/h2-4,7,9,15-16,19,23H,8,10-14H2,1H3
InChIKeyPQOXPHZOGBVODK-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

Methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 4782335
Methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate
CID 44825880
ethyl 1-(9H-fluoren-9-yl)piperidine-4-carboxylate
CID 2459261
1-[[2,5-Bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene
CID 143215785
Methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate
CID 155342049
1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
CID 164560574
5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid
CID 164560575
(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid
CID 164560580
methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
CID 164560583
methyl (3R)-1-[5-(4-cyclopropyl-3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
CID 164560584
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
CID 164560585
methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 164560588

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate (CID 164560620) is methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CC1.
What is the InChIKey of methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The InChIKey is PQOXPHZOGBVODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO2/c1-28-24(27)19-11-13-26(14-12-19)23-10-8-20-15-18(7-9-22(20)23)6-5-17-3-2-4-21(25)16-17/h2-4,7,9,15-16,19,23H,8,10-14H2,1H3.
What are the key properties of methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 164560620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).