1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone

C44H38F2N8O6 — CID 90302789

IUPAC1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone
SMILESCOc1cncc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2ccc(OC)nc2)c1.COc1cncc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2ccc(OC)nc2)c1
InChIInChI=1S/2C22H19FN4O3/c2*1-29-16-8-15(10-24-11-16)27-21(13-3-6-20(30-2)26-9-13)22(28)18-12-25-19-5-4-14(23)7-17(18)19/h2*3-12,21,25,27H,1-2H3
InChIKeyUUACWLFCHFAUPI-UHFFFAOYSA-N
MW812.83 g/mol
LogP8.30
Rot. Bonds14

About 1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone

1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone (PubChem CID 90302789) 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-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone
PubChem CID90302789
Molecular FormulaC44H38F2N8O6
Molecular Weight812.83 g/mol
Exact Mass812.29
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone
SMILESCOc1cncc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2ccc(OC)nc2)c1.COc1cncc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2ccc(OC)nc2)c1
InChIInChI=1S/2C22H19FN4O3/c2*1-29-16-8-15(10-24-11-16)27-21(13-3-6-20(30-2)26-9-13)22(28)18-12-25-19-5-4-14(23)7-17(18)19/h2*3-12,21,25,27H,1-2H3
InChIKeyUUACWLFCHFAUPI-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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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone (CID 90302789) is 1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone is COc1cncc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2ccc(OC)nc2)c1.COc1cncc(NC(C(=O)c2c[nH]c3ccc(F)cc23)c2ccc(OC)nc2)c1.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone?
The InChIKey is UUACWLFCHFAUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19FN4O3/c2*1-29-16-8-15(10-24-11-16)27-21(13-3-6-20(30-2)26-9-13)22(28)18-12-25-19-5-4-14(23)7-17(18)19/h2*3-12,21,25,27H,1-2H3.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone?
1-(5-fluoro-1H-indol-3-yl)-2-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]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-(6-methoxy-3-pyridinyl)-2-[(5-methoxy-3-pyridinyl)amino]ethanone is sourced from PubChem (CID 90302789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).