3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one

C20H17F2N3O — CID 118607051

IUPAC3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one
SMILESO=C1CCCc2[nH]c(-c3ccnc(C(F)F)c3)c(Nc3ccccc3)c21
InChIInChI=1S/C20H17F2N3O/c21-20(22)15-11-12(9-10-23-15)18-19(24-13-5-2-1-3-6-13)17-14(25-18)7-4-8-16(17)26/h1-3,5-6,9-11,20,24-25H,4,7-8H2
InChIKeyRBVIDRKFSSENTN-UHFFFAOYSA-N
MW353.37 g/mol
LogP5.28
Rot. Bonds4

About 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one

3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 118607051) has the molecular formula C20H17F2N3O and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one
PubChem CID118607051
Molecular FormulaC20H17F2N3O
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one
SMILESO=C1CCCc2[nH]c(-c3ccnc(C(F)F)c3)c(Nc3ccccc3)c21
InChIInChI=1S/C20H17F2N3O/c21-20(22)15-11-12(9-10-23-15)18-19(24-13-5-2-1-3-6-13)17-14(25-18)7-4-8-16(17)26/h1-3,5-6,9-11,20,24-25H,4,7-8H2
InChIKeyRBVIDRKFSSENTN-UHFFFAOYSA-N
XLogP5.28
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.37
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one (CID 118607051) is 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one is O=C1CCCc2[nH]c(-c3ccnc(C(F)F)c3)c(Nc3ccccc3)c21.
What is the InChIKey of 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is RBVIDRKFSSENTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O/c21-20(22)15-11-12(9-10-23-15)18-19(24-13-5-2-1-3-6-13)17-14(25-18)7-4-8-16(17)26/h1-3,5-6,9-11,20,24-25H,4,7-8H2.
What are the key properties of 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one?
3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 353.37 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 118607051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).