3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one

C27H18F2N2O2 — CID 51001937

IUPAC3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one
SMILESO=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCc3ccccn3)cc21
InChIInChI=1S/C27H18F2N2O2/c28-19-12-18(13-20(29)14-19)25-23-7-6-22(33-11-8-21-5-1-2-10-31-21)15-24(23)27(32)26(25)17-4-3-9-30-16-17/h1-7,9-10,12-16H,8,11H2
InChIKeyKPGYRTVOWZXSHM-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.53
Rot. Bonds6

About 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one

3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one (PubChem CID 51001937) has the molecular formula C27H18F2N2O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one
PubChem CID51001937
Molecular FormulaC27H18F2N2O2
Molecular Weight440.45 g/mol
Exact Mass440.13
IUPAC Name3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one
SMILESO=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCc3ccccn3)cc21
InChIInChI=1S/C27H18F2N2O2/c28-19-12-18(13-20(29)14-19)25-23-7-6-22(33-11-8-21-5-1-2-10-31-21)15-24(23)27(32)26(25)17-4-3-9-30-16-17/h1-7,9-10,12-16H,8,11H2
InChIKeyKPGYRTVOWZXSHM-UHFFFAOYSA-N
XLogP5.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one (CID 51001937) is 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one is O=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCc3ccccn3)cc21.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one?
The InChIKey is KPGYRTVOWZXSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O2/c28-19-12-18(13-20(29)14-19)25-23-7-6-22(33-11-8-21-5-1-2-10-31-21)15-24(23)27(32)26(25)17-4-3-9-30-16-17/h1-7,9-10,12-16H,8,11H2.
What are the key properties of 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one?
3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one has a molecular weight of 440.45 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-pyridin-3-yl-6-(2-pyridin-2-ylethoxy)inden-1-one is sourced from PubChem (CID 51001937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).