3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one

C25H21Cl2FN4O — CID 90027766

IUPAC3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2FN4O/c26-18-3-6-20(7-4-18)32-23-9-11-29-15-24(23)31(25(32)33)16-21-14-17-13-19(27)5-8-22(17)30(21)12-2-1-10-28/h3-9,11,13-15H,1-2,10,12,16H2
InChIKeyTZFVVSNPGOUIHS-UHFFFAOYSA-N
MW483.37 g/mol
LogP6.25
Rot. Bonds7

About 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 90027766) has the molecular formula C25H21Cl2FN4O and a molecular weight of 483.37 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one
PubChem CID90027766
Molecular FormulaC25H21Cl2FN4O
Molecular Weight483.37 g/mol
Exact Mass482.11
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2FN4O/c26-18-3-6-20(7-4-18)32-23-9-11-29-15-24(23)31(25(32)33)16-21-14-17-13-19(27)5-8-22(17)30(21)12-2-1-10-28/h3-9,11,13-15H,1-2,10,12,16H2
InChIKeyTZFVVSNPGOUIHS-UHFFFAOYSA-N
XLogP6.25
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one (CID 90027766) is 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is TZFVVSNPGOUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN4O/c26-18-3-6-20(7-4-18)32-23-9-11-29-15-24(23)31(25(32)33)16-21-14-17-13-19(27)5-8-22(17)30(21)12-2-1-10-28/h3-9,11,13-15H,1-2,10,12,16H2.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 483.37 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(4-chlorophenyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 90027766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).