4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile

C26H22ClN5O3S — CID 118023792

IUPAC4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
SMILESCS(=O)(=O)c1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
InChIInChI=1S/C26H22ClN5O3S/c1-36(34,35)22-7-5-20(6-8-22)32-24-10-12-29-16-25(24)31(26(32)33)17-21-15-18-14-19(27)4-9-23(18)30(21)13-3-2-11-28/h4-10,12,14-16H,2-3,13,17H2,1H3
InChIKeyKUOYCOBLIGDUFP-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.55
Rot. Bonds7

About 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile

4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (PubChem CID 118023792) has the molecular formula C26H22ClN5O3S and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
PubChem CID118023792
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC Name4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
SMILESCS(=O)(=O)c1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
InChIInChI=1S/C26H22ClN5O3S/c1-36(34,35)22-7-5-20(6-8-22)32-24-10-12-29-16-25(24)31(26(32)33)17-21-15-18-14-19(27)4-9-23(18)30(21)13-3-2-11-28/h4-10,12,14-16H,2-3,13,17H2,1H3
InChIKeyKUOYCOBLIGDUFP-UHFFFAOYSA-N
XLogP4.55
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Rilematovir
CID 118892432
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 57405067
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one
CID 90027290
4-[5-Chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
CID 118023157
4-[5-Chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]indol-1-yl]butanenitrile
CID 156010486
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-2-one
CID 156010901
1-(Azetidin-3-yl)-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 90027354
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 90027852
1-Tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 90027982
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(oxetan-3-yl)imidazo[4,5-c]pyridin-2-one
CID 117943770
4-[5-Chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
CID 118023272
4-[5-Chloro-2-[(2-oxo-1-pyridin-4-ylimidazo[4,5-c]pyridin-3-yl)methyl]indol-1-yl]butanenitrile
CID 118023608

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (CID 118023792) is 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1.
What is the InChIKey of 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The InChIKey is KUOYCOBLIGDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-36(34,35)22-7-5-20(6-8-22)32-24-10-12-29-16-25(24)31(26(32)33)17-21-15-18-14-19(27)4-9-23(18)30(21)13-3-2-11-28/h4-10,12,14-16H,2-3,13,17H2,1H3.
What are the key properties of 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile has a molecular weight of 520.01 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is sourced from PubChem (CID 118023792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).