3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

C25H27FN2O5 — CID 67448077

IUPAC3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(CC(=O)N2CCC=CC2O)c2c[nH]c3ccc(F)cc23)cc(OC)c1OC
InChIInChI=1S/C25H27FN2O5/c1-31-21-10-15(11-22(32-2)25(21)33-3)17(13-24(30)28-9-5-4-6-23(28)29)19-14-27-20-8-7-16(26)12-18(19)20/h4,6-8,10-12,14,17,23,27,29H,5,9,13H2,1-3H3
InChIKeyWTVKFMSISQUBDJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.96
Rot. Bonds7

About 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 67448077) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID67448077
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(CC(=O)N2CCC=CC2O)c2c[nH]c3ccc(F)cc23)cc(OC)c1OC
InChIInChI=1S/C25H27FN2O5/c1-31-21-10-15(11-22(32-2)25(21)33-3)17(13-24(30)28-9-5-4-6-23(28)29)19-14-27-20-8-7-16(26)12-18(19)20/h4,6-8,10-12,14,17,23,27,29H,5,9,13H2,1-3H3
InChIKeyWTVKFMSISQUBDJ-UHFFFAOYSA-N
XLogP3.96
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 67448077) is 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(C(CC(=O)N2CCC=CC2O)c2c[nH]c3ccc(F)cc23)cc(OC)c1OC.
What is the InChIKey of 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is WTVKFMSISQUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-31-21-10-15(11-22(32-2)25(21)33-3)17(13-24(30)28-9-5-4-6-23(28)29)19-14-27-20-8-7-16(26)12-18(19)20/h4,6-8,10-12,14,17,23,27,29H,5,9,13H2,1-3H3.
What are the key properties of 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 454.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1H-indol-3-yl)-1-(6-hydroxy-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 67448077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).