2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid

C19H14F3N3O3 — CID 2740512

IUPAC2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)16-14-11(10-4-1-2-6-13(10)24-14)7-9-25(16)17(26)15-12(18(27)28)5-3-8-23-15/h1-6,8,16,24H,7,9H2,(H,27,28)
InChIKeyFIULAEFIKIHSLO-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.56
Rot. Bonds2

About 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid

2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid (PubChem CID 2740512) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid
PubChem CID2740512
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)16-14-11(10-4-1-2-6-13(10)24-14)7-9-25(16)17(26)15-12(18(27)28)5-3-8-23-15/h1-6,8,16,24H,7,9H2,(H,27,28)
InChIKeyFIULAEFIKIHSLO-UHFFFAOYSA-N
XLogP3.56
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid (CID 2740512) is 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F.
What is the InChIKey of 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is FIULAEFIKIHSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c20-19(21,22)16-14-11(10-4-1-2-6-13(10)24-14)7-9-25(16)17(26)15-12(18(27)28)5-3-8-23-15/h1-6,8,16,24H,7,9H2,(H,27,28).
What are the key properties of 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid?
2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 389.33 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 2740512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).