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

C23H26ClN3O4S2 — CID 72950141

IUPAC5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole
SMILESCC(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
InChIInChI=1S/C23H26ClN3O4S2/c1-16(2)33(30,31)22-14-26(20-8-5-4-7-18(20)22)15-23-25-19-13-17(24)9-10-21(19)27(23)11-6-12-32(3,28)29/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3
InChIKeyOUSJMBYOCVWWHA-UHFFFAOYSA-N
MW508.07 g/mol
LogP4.31
Rot. Bonds8

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

5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole (PubChem CID 72950141) has the molecular formula C23H26ClN3O4S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole
PubChem CID72950141
Molecular FormulaC23H26ClN3O4S2
Molecular Weight508.07 g/mol
Exact Mass507.11
IUPAC Name5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole
SMILESCC(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
InChIInChI=1S/C23H26ClN3O4S2/c1-16(2)33(30,31)22-14-26(20-8-5-4-7-18(20)22)15-23-25-19-13-17(24)9-10-21(19)27(23)11-6-12-32(3,28)29/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3
InChIKeyOUSJMBYOCVWWHA-UHFFFAOYSA-N
XLogP4.31
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.07
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole?
The IUPAC name of 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole (CID 72950141) is 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole is CC(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12.
What is the InChIKey of 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole?
The InChIKey is OUSJMBYOCVWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S2/c1-16(2)33(30,31)22-14-26(20-8-5-4-7-18(20)22)15-23-25-19-13-17(24)9-10-21(19)27(23)11-6-12-32(3,28)29/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3.
What are the key properties of 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole?
5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole has a molecular weight of 508.07 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-propan-2-ylsulfonylindol-1-yl)methyl]benzimidazole is sourced from PubChem (CID 72950141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).