4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile

C25H19ClFN5O — CID 118023485

IUPAC4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(-c3ccncc3)c3ccc(F)cc32)cc2cc(Cl)ccc21
InChIInChI=1S/C25H19ClFN5O/c26-18-3-5-22-17(13-18)14-21(30(22)12-2-1-9-28)16-31-24-15-19(27)4-6-23(24)32(25(31)33)20-7-10-29-11-8-20/h3-8,10-11,13-15H,1-2,12,16H2
InChIKeySHSQTZNBBJUKJW-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.29
Rot. Bonds6

About 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile

4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile (PubChem CID 118023485) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile
PubChem CID118023485
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC Name4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(-c3ccncc3)c3ccc(F)cc32)cc2cc(Cl)ccc21
InChIInChI=1S/C25H19ClFN5O/c26-18-3-5-22-17(13-18)14-21(30(22)12-2-1-9-28)16-31-24-15-19(27)4-6-23(24)32(25(31)33)20-7-10-29-11-8-20/h3-8,10-11,13-15H,1-2,12,16H2
InChIKeySHSQTZNBBJUKJW-UHFFFAOYSA-N
XLogP5.29
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile (CID 118023485) is 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(-c3ccncc3)c3ccc(F)cc32)cc2cc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile?
The InChIKey is SHSQTZNBBJUKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c26-18-3-5-22-17(13-18)14-21(30(22)12-2-1-9-28)16-31-24-15-19(27)4-6-23(24)32(25(31)33)20-7-10-29-11-8-20/h3-8,10-11,13-15H,1-2,12,16H2.
What are the key properties of 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile?
4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile has a molecular weight of 459.91 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(6-fluoro-2-oxo-3-pyridin-4-ylbenzimidazol-1-yl)methyl]indol-1-yl]butanenitrile is sourced from PubChem (CID 118023485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).