3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

C22H21F2N3O — CID 118607020

IUPAC3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(C(F)F)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C22H21F2N3O/c1-22(2)11-16-18(17(28)12-22)20(26-14-6-4-3-5-7-14)19(27-16)13-8-9-25-15(10-13)21(23)24/h3-10,21,26-27H,11-12H2,1-2H3
InChIKeyCPUOTHRYJGIZIS-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.91
Rot. Bonds4

About 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (PubChem CID 118607020) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
PubChem CID118607020
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(C(F)F)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C22H21F2N3O/c1-22(2)11-16-18(17(28)12-22)20(26-14-6-4-3-5-7-14)19(27-16)13-8-9-25-15(10-13)21(23)24/h3-10,21,26-27H,11-12H2,1-2H3
InChIKeyCPUOTHRYJGIZIS-UHFFFAOYSA-N
XLogP5.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.91
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]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (CID 118607020) is 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccnc(C(F)F)c3)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The InChIKey is CPUOTHRYJGIZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O/c1-22(2)11-16-18(17(28)12-22)20(26-14-6-4-3-5-7-14)19(27-16)13-8-9-25-15(10-13)21(23)24/h3-10,21,26-27H,11-12H2,1-2H3.
What are the key properties of 3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
3-anilino-2-[2-(difluoromethyl)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one has a molecular weight of 381.43 g/mol, XLogP of 5.91, 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]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118607020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).