N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid

C26H24F3N3O4 — CID 53385019

IUPACN,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)c1cn(CC)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N3O2.C2HF3O2/c1-3-26-17-22(21-9-5-6-10-23(21)26)24(28)27(4-2)18-11-13-19(14-12-18)29-20-8-7-15-25-16-20;3-2(4,5)1(6)7/h5-17H,3-4H2,1-2H3;(H,6,7)
InChIKeyJOXFJCXKSFGBOQ-UHFFFAOYSA-N
MW499.49 g/mol
LogP6.15
Rot. Bonds6

About N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid

N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53385019) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53385019
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC NameN,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)c1cn(CC)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N3O2.C2HF3O2/c1-3-26-17-22(21-9-5-6-10-23(21)26)24(28)27(4-2)18-11-13-19(14-12-18)29-20-8-7-15-25-16-20;3-2(4,5)1(6)7/h5-17H,3-4H2,1-2H3;(H,6,7)
InChIKeyJOXFJCXKSFGBOQ-UHFFFAOYSA-N
XLogP6.15
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 53385019) is N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is CCN(C(=O)c1cn(CC)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JOXFJCXKSFGBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C2HF3O2/c1-3-26-17-22(21-9-5-6-10-23(21)26)24(28)27(4-2)18-11-13-19(14-12-18)29-20-8-7-15-25-16-20;3-2(4,5)1(6)7/h5-17H,3-4H2,1-2H3;(H,6,7).
What are the key properties of N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.49 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).