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

C24H22FNO2 — CID 164560738

IUPACmethyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC1CNC1CCc2cc(C#Cc3cccc(F)c3)ccc21
InChIInChI=1S/C24H22FNO2/c1-28-24(27)22-11-8-19(22)15-26-23-12-9-18-13-17(7-10-21(18)23)6-5-16-3-2-4-20(25)14-16/h2-4,7-8,10-11,13-14,19,22-23,26H,9,12,15H2,1H3
InChIKeyUTFKVLOCUBXBGP-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.78
Rot. Bonds4

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

methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate (PubChem CID 164560738) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate
PubChem CID164560738
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC Namemethyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate
SMILESCOC(=O)C1C=CC1CNC1CCc2cc(C#Cc3cccc(F)c3)ccc21
InChIInChI=1S/C24H22FNO2/c1-28-24(27)22-11-8-19(22)15-26-23-12-9-18-13-17(7-10-21(18)23)6-5-16-3-2-4-20(25)14-16/h2-4,7-8,10-11,13-14,19,22-23,26H,9,12,15H2,1H3
InChIKeyUTFKVLOCUBXBGP-UHFFFAOYSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 175755589
methyl 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoate
CID 116530837
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 164560718
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 167135969
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174225697
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid
CID 164560712
N-(cyclohexylmethyl)-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 116530842
2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea
CID 116531124
N-ethyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanamide
CID 116531134
methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate
CID 71767841
methyl 2-[1-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]sulfamoylmethyl]cyclopropyl]acetate
CID 95788631
methyl 1-amino-6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 115033822

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate?
The IUPAC name of methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate (CID 164560738) is methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate is COC(=O)C1C=CC1CNC1CCc2cc(C#Cc3cccc(F)c3)ccc21.
What is the InChIKey of methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate?
The InChIKey is UTFKVLOCUBXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2/c1-28-24(27)22-11-8-19(22)15-26-23-12-9-18-13-17(7-10-21(18)23)6-5-16-3-2-4-20(25)14-16/h2-4,7-8,10-11,13-14,19,22-23,26H,9,12,15H2,1H3.
What are the key properties of methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate?
methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate is sourced from PubChem (CID 164560738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).