3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

C21H19F2N3O — CID 118607019

IUPAC3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H19F2N3O/c1-21(2)10-16-18(17(27)11-21)20(19(26-16)12-3-5-24-6-4-12)25-15-8-13(22)7-14(23)9-15/h3-9,25-26H,10-11H2,1-2H3
InChIKeyNRFXEKOYUYGCRP-UHFFFAOYSA-N
MW367.40 g/mol
LogP5.25
Rot. Bonds3

About 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118607019) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118607019
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H19F2N3O/c1-21(2)10-16-18(17(27)11-21)20(19(26-16)12-3-5-24-6-4-12)25-15-8-13(22)7-14(23)9-15/h3-9,25-26H,10-11H2,1-2H3
InChIKeyNRFXEKOYUYGCRP-UHFFFAOYSA-N
XLogP5.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118607019) is 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is NRFXEKOYUYGCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O/c1-21(2)10-16-18(17(27)11-21)20(19(26-16)12-3-5-24-6-4-12)25-15-8-13(22)7-14(23)9-15/h3-9,25-26H,10-11H2,1-2H3.
What are the key properties of 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 367.40 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118607019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).