5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole

C21H21ClFN3O4S2 — CID 72949973

IUPAC5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3cc(F)ccc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H21ClFN3O4S2/c1-31(27,28)9-3-8-26-19-6-4-14(22)10-17(19)24-21(26)13-25-12-20(32(2,29)30)16-11-15(23)5-7-18(16)25/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyYVUXEKGMPUITLX-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.67
Rot. Bonds7

About 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole

5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 72949973) has the molecular formula C21H21ClFN3O4S2 and a molecular weight of 498.00 g/mol. Its IUPAC name is 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID72949973
Molecular FormulaC21H21ClFN3O4S2
Molecular Weight498.00 g/mol
Exact Mass497.06
IUPAC Name5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3cc(F)ccc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H21ClFN3O4S2/c1-31(27,28)9-3-8-26-19-6-4-14(22)10-17(19)24-21(26)13-25-12-20(32(2,29)30)16-11-15(23)5-7-18(16)25/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyYVUXEKGMPUITLX-UHFFFAOYSA-N
XLogP3.67
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (CID 72949973) is 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3cc(F)ccc32)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is YVUXEKGMPUITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S2/c1-31(27,28)9-3-8-26-19-6-4-14(22)10-17(19)24-21(26)13-25-12-20(32(2,29)30)16-11-15(23)5-7-18(16)25/h4-7,10-12H,3,8-9,13H2,1-2H3.
What are the key properties of 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 498.00 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 72949973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).