6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole

C20H20ClN3S — CID 91385785

IUPAC6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole
SMILESCC(C)CSc1nc2cc(-c3ccc4c(ccn4C)c3)c(Cl)cc2[nH]1
InChIInChI=1S/C20H20ClN3S/c1-12(2)11-25-20-22-17-9-15(16(21)10-18(17)23-20)13-4-5-19-14(8-13)6-7-24(19)3/h4-10,12H,11H2,1-3H3,(H,22,23)
InChIKeyCNYAMABYLQKUAS-UHFFFAOYSA-N
MW369.92 g/mol
LogP6.12
Rot. Bonds4

About 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole

6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole (PubChem CID 91385785) has the molecular formula C20H20ClN3S and a molecular weight of 369.92 g/mol. Its IUPAC name is 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole
PubChem CID91385785
Molecular FormulaC20H20ClN3S
Molecular Weight369.92 g/mol
Exact Mass369.11
IUPAC Name6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole
SMILESCC(C)CSc1nc2cc(-c3ccc4c(ccn4C)c3)c(Cl)cc2[nH]1
InChIInChI=1S/C20H20ClN3S/c1-12(2)11-25-20-22-17-9-15(16(21)10-18(17)23-20)13-4-5-19-14(8-13)6-7-24(19)3/h4-10,12H,11H2,1-3H3,(H,22,23)
InChIKeyCNYAMABYLQKUAS-UHFFFAOYSA-N
XLogP6.12
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.92
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-6-(1-methylindol-5-yl)-2-propan-2-yl-1H-indole
CID 176925862
2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 59267650
6-chloro-2-ethylsulfanyl-5-(1H-indol-5-yl)-1H-benzimidazole
CID 90710556
N-(2-aminoethyl)-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzamide
CID 172580306
[3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid
CID 46195100
6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole
CID 58422985
2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387209
5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267575
2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 165089637
2-[[5-(2-aminophenyl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetaldehyde
CID 88911306
5,6-dichloro-2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 101040135
1-methyl-5-(1H-pyrazol-4-yl)indole
CID 145005318

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole?
The IUPAC name of 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole (CID 91385785) is 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole is CC(C)CSc1nc2cc(-c3ccc4c(ccn4C)c3)c(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole?
The InChIKey is CNYAMABYLQKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3S/c1-12(2)11-25-20-22-17-9-15(16(21)10-18(17)23-20)13-4-5-19-14(8-13)6-7-24(19)3/h4-10,12H,11H2,1-3H3,(H,22,23).
What are the key properties of 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole?
6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole has a molecular weight of 369.92 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1-methylindol-5-yl)-2-(2-methylpropylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 91385785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).