5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid

C25H24FNO2 — CID 164560575

IUPAC5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid
SMILESO=C(O)C1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CC12CC2
InChIInChI=1S/C25H24FNO2/c26-20-3-1-2-17(15-20)4-5-18-6-8-21-19(14-18)7-9-23(21)27-13-10-22(24(28)29)25(16-27)11-12-25/h1-3,6,8,14-15,22-23H,7,9-13,16H2,(H,28,29)
InChIKeyIDDGEHRZECSTKY-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.40
Rot. Bonds2

About 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid

5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid (PubChem CID 164560575) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid.

Molecular Properties

Compound Name5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid
PubChem CID164560575
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Name5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid
SMILESO=C(O)C1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CC12CC2
InChIInChI=1S/C25H24FNO2/c26-20-3-1-2-17(15-20)4-5-18-6-8-21-19(14-18)7-9-23(21)27-13-10-22(24(28)29)25(16-27)11-12-25/h1-3,6,8,14-15,22-23H,7,9-13,16H2,(H,28,29)
InChIKeyIDDGEHRZECSTKY-UHFFFAOYSA-N
XLogP4.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[2-(2,6-Difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
CID 137434609
4-[6-[2-(2,3-Difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
CID 137434704
1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
CID 164560574
(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid
CID 164560580
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
methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate
CID 164560592
ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 164560606
methyl 1-[5-[2-(2,6-difluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560609
(3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid
CID 164560611
1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 164560615
methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560616

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid?
The IUPAC name of 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid (CID 164560575) is 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid.
What is the SMILES notation for 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid?
The canonical SMILES for 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid is O=C(O)C1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)CC12CC2.
What is the InChIKey of 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid?
The InChIKey is IDDGEHRZECSTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2/c26-20-3-1-2-17(15-20)4-5-18-6-8-21-19(14-18)7-9-23(21)27-13-10-22(24(28)29)25(16-27)11-12-25/h1-3,6,8,14-15,22-23H,7,9-13,16H2,(H,28,29).
What are the key properties of 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid?
5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid is sourced from PubChem (CID 164560575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).