1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone

C44H38F2N8O6 — CID 158210048

IUPAC1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2cnc(OC)cn2)c1.COc1cccc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2cnc(OC)cn2)c1
InChIInChI=1S/2C22H19FN4O3/c2*1-29-15-5-3-4-14(9-15)27-21(19-11-26-20(30-2)12-25-19)22(28)17-10-24-18-7-6-13(23)8-16(17)18/h2*3-12,21,24,27H,1-2H3
InChIKeyGBYSEMODFFOCSS-UHFFFAOYSA-N
MW812.83 g/mol
LogP8.30
Rot. Bonds14

About 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone

1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone (PubChem CID 158210048) has the molecular formula C44H38F2N8O6 and a molecular weight of 812.83 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone
PubChem CID158210048
Molecular FormulaC44H38F2N8O6
Molecular Weight812.83 g/mol
Exact Mass812.29
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2cnc(OC)cn2)c1.COc1cccc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2cnc(OC)cn2)c1
InChIInChI=1S/2C22H19FN4O3/c2*1-29-15-5-3-4-14(9-15)27-21(19-11-26-20(30-2)12-25-19)22(28)17-10-24-18-7-6-13(23)8-16(17)18/h2*3-12,21,24,27H,1-2H3
InChIKeyGBYSEMODFFOCSS-UHFFFAOYSA-N
XLogP8.30
TPSA178.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.83
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280148
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280154
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280158
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(4-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280172
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280185
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280186
1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 5280206
1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[(3R)-3-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 15958861
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 22893800
1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[(3S)-3-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 11755116
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

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone (CID 158210048) is 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone is COc1cccc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2cnc(OC)cn2)c1.COc1cccc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2cnc(OC)cn2)c1.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone?
The InChIKey is GBYSEMODFFOCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19FN4O3/c2*1-29-15-5-3-4-14(9-15)27-21(19-11-26-20(30-2)12-25-19)22(28)17-10-24-18-7-6-13(23)8-16(17)18/h2*3-12,21,24,27H,1-2H3.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone?
1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone has a molecular weight of 812.83 g/mol, XLogP of 8.30, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 158210048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).