3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid

C18H14FNO2 — CID 156653542

IUPAC3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid
SMILESCC#CN1CCc2cc(-c3ccc(C(=O)O)cc3F)ccc21
InChIInChI=1S/C18H14FNO2/c1-2-8-20-9-7-13-10-12(4-6-17(13)20)15-5-3-14(18(21)22)11-16(15)19/h3-6,10-11H,7,9H2,1H3,(H,21,22)
InChIKeyAEZXSNHEFJJOFL-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.53
Rot. Bonds2

About 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid

3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid (PubChem CID 156653542) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid
PubChem CID156653542
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Name3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid
SMILESCC#CN1CCc2cc(-c3ccc(C(=O)O)cc3F)ccc21
InChIInChI=1S/C18H14FNO2/c1-2-8-20-9-7-13-10-12(4-6-17(13)20)15-5-3-14(18(21)22)11-16(15)19/h3-6,10-11H,7,9H2,1H3,(H,21,22)
InChIKeyAEZXSNHEFJJOFL-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid 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

2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid
CID 156653578
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377
N-[[3-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)pyridazin-4-yl]methyl]benzamide
CID 156653629
6-(2,4-difluorophenyl)naphthalene-2-carboxylic acid
CID 172868740
N-(1,3-oxazol-5-ylmethyl)-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzamide
CID 156653633
3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine
CID 167672398
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-fluoro-N-methylbenzamide
CID 69447299
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-fluoro-4-(4-formylphenyl)benzoic acid
CID 53225174
3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid
CID 107957682
4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
CID 90018187
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid?
The IUPAC name of 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid (CID 156653542) is 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid is CC#CN1CCc2cc(-c3ccc(C(=O)O)cc3F)ccc21.
What is the InChIKey of 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid?
The InChIKey is AEZXSNHEFJJOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2/c1-2-8-20-9-7-13-10-12(4-6-17(13)20)15-5-3-14(18(21)22)11-16(15)19/h3-6,10-11H,7,9H2,1H3,(H,21,22).
What are the key properties of 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid?
3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid has a molecular weight of 295.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid is sourced from PubChem (CID 156653542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).