9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

C19H9F5N2O2 — CID 23112875

IUPAC9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c3ccccc3n(Cc3c(F)c(F)c(F)c(F)c3F)c2cn1
InChIInChI=1S/C19H9F5N2O2/c20-14-10(15(21)17(23)18(24)16(14)22)7-26-12-4-2-1-3-8(12)9-5-11(19(27)28)25-6-13(9)26/h1-6H,7H2,(H,27,28)
InChIKeyYYVVWLNDRHYKLQ-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.63
Rot. Bonds3

About 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 23112875) has the molecular formula C19H9F5N2O2 and a molecular weight of 392.28 g/mol. Its IUPAC name is 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID23112875
Molecular FormulaC19H9F5N2O2
Molecular Weight392.28 g/mol
Exact Mass392.06
IUPAC Name9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c3ccccc3n(Cc3c(F)c(F)c(F)c(F)c3F)c2cn1
InChIInChI=1S/C19H9F5N2O2/c20-14-10(15(21)17(23)18(24)16(14)22)7-26-12-4-2-1-3-8(12)9-5-11(19(27)28)25-6-13(9)26/h1-6H,7H2,(H,27,28)
InChIKeyYYVVWLNDRHYKLQ-UHFFFAOYSA-N
XLogP4.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (CID 23112875) is 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c3ccccc3n(Cc3c(F)c(F)c(F)c(F)c3F)c2cn1.
What is the InChIKey of 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is YYVVWLNDRHYKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F5N2O2/c20-14-10(15(21)17(23)18(24)16(14)22)7-26-12-4-2-1-3-8(12)9-5-11(19(27)28)25-6-13(9)26/h1-6H,7H2,(H,27,28).
What are the key properties of 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 392.28 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 23112875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).