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

C21H22ClN3O4S2 — CID 72949972

IUPAC5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H22ClN3O4S2/c1-30(26,27)11-5-10-25-19-9-8-15(22)12-17(19)23-21(25)14-24-13-20(31(2,28)29)16-6-3-4-7-18(16)24/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyPXXRWCSUEXLSQD-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.53
Rot. Bonds7

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

5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 72949972) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID72949972
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC Name5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H22ClN3O4S2/c1-30(26,27)11-5-10-25-19-9-8-15(22)12-17(19)23-21(25)14-24-13-20(31(2,28)29)16-6-3-4-7-18(16)24/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyPXXRWCSUEXLSQD-UHFFFAOYSA-N
XLogP3.53
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (CID 72949972) is 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is PXXRWCSUEXLSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-30(26,27)11-5-10-25-19-9-8-15(22)12-17(19)23-21(25)14-24-13-20(31(2,28)29)16-6-3-4-7-18(16)24/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3.
What are the key properties of 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 480.01 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 72949972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).