N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

C28H23F3N4O2 — CID 122653451

IUPACN-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCC(O)c1cccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIInChI=1S/C28H23F3N4O2/c29-22-12-18(13-23(30)27(22)31)11-17-6-9-33-26(14-17)35-10-7-20-21(4-1-5-24(20)35)28(37)34-16-25(36)19-3-2-8-32-15-19/h1-6,8-9,12-15,25,36H,7,10-11,16H2,(H,34,37)
InChIKeyDVTCXDODJXXURJ-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.64
Rot. Bonds7

About N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (PubChem CID 122653451) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
PubChem CID122653451
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC NameN-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCC(O)c1cccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIInChI=1S/C28H23F3N4O2/c29-22-12-18(13-23(30)27(22)31)11-17-6-9-33-26(14-17)35-10-7-20-21(4-1-5-24(20)35)28(37)34-16-25(36)19-3-2-8-32-15-19/h1-6,8-9,12-15,25,36H,7,10-11,16H2,(H,34,37)
InChIKeyDVTCXDODJXXURJ-UHFFFAOYSA-N
XLogP4.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The IUPAC name of N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (CID 122653451) is N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is O=C(NCC(O)c1cccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1.
What is the InChIKey of N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The InChIKey is DVTCXDODJXXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c29-22-12-18(13-23(30)27(22)31)11-17-6-9-33-26(14-17)35-10-7-20-21(4-1-5-24(20)35)28(37)34-16-25(36)19-3-2-8-32-15-19/h1-6,8-9,12-15,25,36H,7,10-11,16H2,(H,34,37).
What are the key properties of N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-pyridin-3-ylethyl)-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 122653451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).