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

C22H22FN3O2 — CID 118606698

IUPAC3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCOc1cc(Nc2c(-c3ccncc3)[nH]c3c2C(=O)CC(C)(C)C3)ccc1F
InChIInChI=1S/C22H22FN3O2/c1-22(2)11-16-19(17(27)12-22)21(20(26-16)13-6-8-24-9-7-13)25-14-4-5-15(23)18(10-14)28-3/h4-10,25-26H,11-12H2,1-3H3
InChIKeyBYJGQCVCSSEZDU-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.12
Rot. Bonds4

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

3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118606698) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118606698
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCOc1cc(Nc2c(-c3ccncc3)[nH]c3c2C(=O)CC(C)(C)C3)ccc1F
InChIInChI=1S/C22H22FN3O2/c1-22(2)11-16-19(17(27)12-22)21(20(26-16)13-6-8-24-9-7-13)25-14-4-5-15(23)18(10-14)28-3/h4-10,25-26H,11-12H2,1-3H3
InChIKeyBYJGQCVCSSEZDU-UHFFFAOYSA-N
XLogP5.12
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one with MolForge

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Related Compounds

Arenarine C
CID 188439
7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 937984
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506242
2-(6-fluoro-1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 16762234
2-(1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 5300155
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 57873492
1-(1H-indol-3-yl)-2-phenyl-2-((3-(trifluoromethoxy)phenyl)amino)ethanone
CID 71542742
1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-(pyridin-3-yl)ethanone
CID 71542830
1-(1H-Indol-3-yl)-2-((3-methoxyphenyl)amino)-2-phenylethanone
CID 78679322
2-((3-fluoro-5-methoxyphenyl)amino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86728598
1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-(pyridin-4-yl)ethanone
CID 86728602
1-(6-methoxy-1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-phenylethanone
CID 86728680

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118606698) is 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is COc1cc(Nc2c(-c3ccncc3)[nH]c3c2C(=O)CC(C)(C)C3)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is BYJGQCVCSSEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-22(2)11-16-19(17(27)12-22)21(20(26-16)13-6-8-24-9-7-13)25-14-4-5-15(23)18(10-14)28-3/h4-10,25-26H,11-12H2,1-3H3.
What are the key properties of 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 379.44 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).