2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C24H24N4OS — CID 31455429

IUPAC2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCc1ccc(-n2ccnc2SCC(=O)N2CCc3[nH]c4ccccc4c3C2)c(C)c1
InChIInChI=1S/C24H24N4OS/c1-16-7-8-22(17(2)13-16)28-12-10-25-24(28)30-15-23(29)27-11-9-21-19(14-27)18-5-3-4-6-20(18)26-21/h3-8,10,12-13,26H,9,11,14-15H2,1-2H3
InChIKeyMRZXWKXMPNKZGF-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.65
Rot. Bonds4

About 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 31455429) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID31455429
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCc1ccc(-n2ccnc2SCC(=O)N2CCc3[nH]c4ccccc4c3C2)c(C)c1
InChIInChI=1S/C24H24N4OS/c1-16-7-8-22(17(2)13-16)28-12-10-25-24(28)30-15-23(29)27-11-9-21-19(14-27)18-5-3-4-6-20(18)26-21/h3-8,10,12-13,26H,9,11,14-15H2,1-2H3
InChIKeyMRZXWKXMPNKZGF-UHFFFAOYSA-N
XLogP4.65
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41267643
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31030499
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 30915629
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31023482
2-(5-methylindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71692222
2-(2-methylphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089586
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7870886
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41268497
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 24606123
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089559
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 31455429) is 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is Cc1ccc(-n2ccnc2SCC(=O)N2CCc3[nH]c4ccccc4c3C2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is MRZXWKXMPNKZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-16-7-8-22(17(2)13-16)28-12-10-25-24(28)30-15-23(29)27-11-9-21-19(14-27)18-5-3-4-6-20(18)26-21/h3-8,10,12-13,26H,9,11,14-15H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 416.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 31455429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).