3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid

C26H22F3N3O3 — CID 44539566

IUPAC3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(-c3ccccc3)cn(CCCCNC(=O)c3ccc(C(F)(F)F)nc3)c2c1
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)23-11-9-19(15-31-23)24(33)30-12-4-5-13-32-16-21(17-6-2-1-3-7-17)20-10-8-18(25(34)35)14-22(20)32/h1-3,6-11,14-16H,4-5,12-13H2,(H,30,33)(H,34,35)
InChIKeyFKMRMYFRYFDYHV-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.63
Rot. Bonds8

About 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid

3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid (PubChem CID 44539566) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid
PubChem CID44539566
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(-c3ccccc3)cn(CCCCNC(=O)c3ccc(C(F)(F)F)nc3)c2c1
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)23-11-9-19(15-31-23)24(33)30-12-4-5-13-32-16-21(17-6-2-1-3-7-17)20-10-8-18(25(34)35)14-22(20)32/h1-3,6-11,14-16H,4-5,12-13H2,(H,30,33)(H,34,35)
InChIKeyFKMRMYFRYFDYHV-UHFFFAOYSA-N
XLogP5.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid?
The IUPAC name of 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid (CID 44539566) is 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid?
The canonical SMILES for 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid is O=C(O)c1ccc2c(-c3ccccc3)cn(CCCCNC(=O)c3ccc(C(F)(F)F)nc3)c2c1.
What is the InChIKey of 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid?
The InChIKey is FKMRMYFRYFDYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c27-26(28,29)23-11-9-19(15-31-23)24(33)30-12-4-5-13-32-16-21(17-6-2-1-3-7-17)20-10-8-18(25(34)35)14-22(20)32/h1-3,6-11,14-16H,4-5,12-13H2,(H,30,33)(H,34,35).
What are the key properties of 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid?
3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid has a molecular weight of 481.47 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid is sourced from PubChem (CID 44539566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).