1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone

C21H21N3OS — CID 7224515

IUPAC1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
SMILESCC(C)Cn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc21
InChIInChI=1S/C21H21N3OS/c1-14(2)12-24-19-10-6-5-9-18(19)23-21(24)26-13-20(25)16-11-22-17-8-4-3-7-15(16)17/h3-11,14,22H,12-13H2,1-2H3
InChIKeyZLEJAFJPVZSODS-UHFFFAOYSA-N
MW363.49 g/mol
LogP5.15
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone

1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 7224515) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID7224515
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
SMILESCC(C)Cn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc21
InChIInChI=1S/C21H21N3OS/c1-14(2)12-24-19-10-6-5-9-18(19)23-21(24)26-13-20(25)16-11-22-17-8-4-3-7-15(16)17/h3-11,14,22H,12-13H2,1-2H3
InChIKeyZLEJAFJPVZSODS-UHFFFAOYSA-N
XLogP5.15
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3354677
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 4041404
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 41059209
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone
CID 84571615
3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2089345
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 7262727
2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7224549
N-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 75357001
1-(1H-indol-3-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27987869
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5030570

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone (CID 7224515) is 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone is CC(C)Cn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc21.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is ZLEJAFJPVZSODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14(2)12-24-19-10-6-5-9-18(19)23-21(24)26-13-20(25)16-11-22-17-8-4-3-7-15(16)17/h3-11,14,22H,12-13H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone?
1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 363.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 7224515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).