1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

C21H17FN2O2 — CID 166627665

IUPAC1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C21H17FN2O2/c1-2-17-20-16(11-18(23-17)21(25)26)15-5-3-4-6-19(15)24(20)12-13-7-9-14(22)10-8-13/h3-11H,2,12H2,1H3,(H,25,26)
InChIKeyYURXBMJHACNVAO-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.64
Rot. Bonds4

About 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 166627665) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID166627665
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C21H17FN2O2/c1-2-17-20-16(11-18(23-17)21(25)26)15-5-3-4-6-19(15)24(20)12-13-7-9-14(22)10-8-13/h3-11H,2,12H2,1H3,(H,25,26)
InChIKeyYURXBMJHACNVAO-UHFFFAOYSA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (CID 166627665) is 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is CCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccc(F)cc3)c12.
What is the InChIKey of 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is YURXBMJHACNVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-2-17-20-16(11-18(23-17)21(25)26)15-5-3-4-6-19(15)24(20)12-13-7-9-14(22)10-8-13/h3-11H,2,12H2,1H3,(H,25,26).
What are the key properties of 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 166627665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).