3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione

C23H15Cl2FN2O3 — CID 20583501

IUPAC3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione
SMILESO=C(Cc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12
InChIInChI=1S/C23H15Cl2FN2O3/c24-19-9-27-10-20(25)17(19)8-22(30)23(31)18-12-28(11-13-1-3-14(26)4-2-13)21-6-5-15(29)7-16(18)21/h1-7,9-10,12,29H,8,11H2
InChIKeyQWAAFIZCPNRBTE-UHFFFAOYSA-N
MW457.29 g/mol
LogP5.23
Rot. Bonds6

About 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione

3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione (PubChem CID 20583501) has the molecular formula C23H15Cl2FN2O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione.

Molecular Properties

Compound Name3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione
PubChem CID20583501
Molecular FormulaC23H15Cl2FN2O3
Molecular Weight457.29 g/mol
Exact Mass456.04
IUPAC Name3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione
SMILESO=C(Cc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12
InChIInChI=1S/C23H15Cl2FN2O3/c24-19-9-27-10-20(25)17(19)8-22(30)23(31)18-12-28(11-13-1-3-14(26)4-2-13)21-6-5-15(29)7-16(18)21/h1-7,9-10,12,29H,8,11H2
InChIKeyQWAAFIZCPNRBTE-UHFFFAOYSA-N
XLogP5.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione?
The IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione (CID 20583501) is 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione.
What is the SMILES notation for 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione?
The canonical SMILES for 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione is O=C(Cc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12.
What is the InChIKey of 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione?
The InChIKey is QWAAFIZCPNRBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN2O3/c24-19-9-27-10-20(25)17(19)8-22(30)23(31)18-12-28(11-13-1-3-14(26)4-2-13)21-6-5-15(29)7-16(18)21/h1-7,9-10,12,29H,8,11H2.
What are the key properties of 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione?
3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione has a molecular weight of 457.29 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-pyridinyl)-1-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]propane-1,2-dione is sourced from PubChem (CID 20583501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).