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

C28H28F3N3O4 — CID 53385213

IUPACN,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCN(C(=O)c1cn(CCC)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O2.C2HF3O2/c1-3-16-28-19-24(23-9-5-6-10-25(23)28)26(30)29(17-4-2)20-11-13-21(14-12-20)31-22-8-7-15-27-18-22;3-2(4,5)1(6)7/h5-15,18-19H,3-4,16-17H2,1-2H3;(H,6,7)
InChIKeyASNAIGVHYSMFCU-UHFFFAOYSA-N
MW527.54 g/mol
LogP6.93
Rot. Bonds8

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

N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53385213) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53385213
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC NameN,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCN(C(=O)c1cn(CCC)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O2.C2HF3O2/c1-3-16-28-19-24(23-9-5-6-10-25(23)28)26(30)29(17-4-2)20-11-13-21(14-12-20)31-22-8-7-15-27-18-22;3-2(4,5)1(6)7/h5-15,18-19H,3-4,16-17H2,1-2H3;(H,6,7)
InChIKeyASNAIGVHYSMFCU-UHFFFAOYSA-N
XLogP6.93
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 53385213) is N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is CCCN(C(=O)c1cn(CCC)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ASNAIGVHYSMFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.C2HF3O2/c1-3-16-28-19-24(23-9-5-6-10-25(23)28)26(30)29(17-4-2)20-11-13-21(14-12-20)31-22-8-7-15-27-18-22;3-2(4,5)1(6)7/h5-15,18-19H,3-4,16-17H2,1-2H3;(H,6,7).
What are the key properties of N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.54 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dipropyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).