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

C23H24ClN3O4S2 — CID 72950142

IUPAC5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2cc(S(=O)(=O)C3CC3)c3ccccc32)nc2cc(Cl)ccc21
InChIInChI=1S/C23H24ClN3O4S2/c1-32(28,29)12-4-11-27-21-10-7-16(24)13-19(21)25-23(27)15-26-14-22(33(30,31)17-8-9-17)18-5-2-3-6-20(18)26/h2-3,5-7,10,13-14,17H,4,8-9,11-12,15H2,1H3
InChIKeyTWOIOVMAIJJOKK-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.06
Rot. Bonds8

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

5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 72950142) has the molecular formula C23H24ClN3O4S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID72950142
Molecular FormulaC23H24ClN3O4S2
Molecular Weight506.05 g/mol
Exact Mass505.09
IUPAC Name5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2cc(S(=O)(=O)C3CC3)c3ccccc32)nc2cc(Cl)ccc21
InChIInChI=1S/C23H24ClN3O4S2/c1-32(28,29)12-4-11-27-21-10-7-16(24)13-19(21)25-23(27)15-26-14-22(33(30,31)17-8-9-17)18-5-2-3-6-20(18)26/h2-3,5-7,10,13-14,17H,4,8-9,11-12,15H2,1H3
InChIKeyTWOIOVMAIJJOKK-UHFFFAOYSA-N
XLogP4.06
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.06
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-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (CID 72950142) is 5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is CS(=O)(=O)CCCn1c(Cn2cc(S(=O)(=O)C3CC3)c3ccccc32)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is TWOIOVMAIJJOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S2/c1-32(28,29)12-4-11-27-21-10-7-16(24)13-19(21)25-23(27)15-26-14-22(33(30,31)17-8-9-17)18-5-2-3-6-20(18)26/h2-3,5-7,10,13-14,17H,4,8-9,11-12,15H2,1H3.
What are the key properties of 5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 506.05 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-cyclopropylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 72950142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).