N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide

C25H21F3N4O — CID 122655116

IUPACN-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide
SMILESN#CCCN(C(=O)c1cccc2c1CCN2)c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C25H21F3N4O/c26-25(27,28)19-5-1-4-17(15-19)14-18-8-11-31-23(16-18)32(13-3-10-29)24(33)21-6-2-7-22-20(21)9-12-30-22/h1-2,4-8,11,15-16,30H,3,9,12-14H2
InChIKeyHPZDBMKDNGSUSO-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.22
Rot. Bonds6

About N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide

N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide (PubChem CID 122655116) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide
PubChem CID122655116
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC NameN-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide
SMILESN#CCCN(C(=O)c1cccc2c1CCN2)c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C25H21F3N4O/c26-25(27,28)19-5-1-4-17(15-19)14-18-8-11-31-23(16-18)32(13-3-10-29)24(33)21-6-2-7-22-20(21)9-12-30-22/h1-2,4-8,11,15-16,30H,3,9,12-14H2
InChIKeyHPZDBMKDNGSUSO-UHFFFAOYSA-N
XLogP5.22
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide (CID 122655116) is N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide is N#CCCN(C(=O)c1cccc2c1CCN2)c1cc(Cc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide?
The InChIKey is HPZDBMKDNGSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/c26-25(27,28)19-5-1-4-17(15-19)14-18-8-11-31-23(16-18)32(13-3-10-29)24(33)21-6-2-7-22-20(21)9-12-30-22/h1-2,4-8,11,15-16,30H,3,9,12-14H2.
What are the key properties of N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide?
N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide is sourced from PubChem (CID 122655116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).