2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C22H16F3N3O2 — CID 90152901

IUPAC2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)16-11-18(21(29)30)20(26-12-16)27-17-6-7-19-15(10-17)8-9-28(19)13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,27)(H,29,30)
InChIKeyDMXOVZKBTGBUDA-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.55
Rot. Bonds5

About 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 90152901) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID90152901
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)16-11-18(21(29)30)20(26-12-16)27-17-6-7-19-15(10-17)8-9-28(19)13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,27)(H,29,30)
InChIKeyDMXOVZKBTGBUDA-UHFFFAOYSA-N
XLogP5.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 90152901) is 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cnc1Nc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is DMXOVZKBTGBUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)16-11-18(21(29)30)20(26-12-16)27-17-6-7-19-15(10-17)8-9-28(19)13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,27)(H,29,30).
What are the key properties of 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 90152901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).