5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

C21H17FN2O2 — CID 59455120

IUPAC5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCN1CCc2c(c3cc(C(=O)O)ccc3n2C#Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H17FN2O2/c1-23-10-9-20-18(13-23)17-12-15(21(25)26)4-7-19(17)24(20)11-8-14-2-5-16(22)6-3-14/h2-7,12H,9-10,13H2,1H3,(H,25,26)
InChIKeyKCTLWXIVLLXFEK-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.32
Rot. Bonds1

About 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 59455120) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID59455120
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCN1CCc2c(c3cc(C(=O)O)ccc3n2C#Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H17FN2O2/c1-23-10-9-20-18(13-23)17-12-15(21(25)26)4-7-19(17)24(20)11-8-14-2-5-16(22)6-3-14/h2-7,12H,9-10,13H2,1H3,(H,25,26)
InChIKeyKCTLWXIVLLXFEK-UHFFFAOYSA-N
XLogP3.32
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (CID 59455120) is 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is CN1CCc2c(c3cc(C(=O)O)ccc3n2C#Cc2ccc(F)cc2)C1.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is KCTLWXIVLLXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-23-10-9-20-18(13-23)17-12-15(21(25)26)4-7-19(17)24(20)11-8-14-2-5-16(22)6-3-14/h2-7,12H,9-10,13H2,1H3,(H,25,26).
What are the key properties of 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 59455120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).