2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone

C29H27N3OS — CID 2475124

IUPAC2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
SMILESCCc1cccc2c(C(=O)CSc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)[nH]3)c[nH]c12
InChIInChI=1S/C29H27N3OS/c1-4-20-6-5-7-23-24(16-30-26(20)23)25(33)17-34-29-31-27(21-12-8-18(2)9-13-21)28(32-29)22-14-10-19(3)11-15-22/h5-16,30H,4,17H2,1-3H3,(H,31,32)
InChIKeyAPQHCGHOYYVAPC-UHFFFAOYSA-N
MW465.62 g/mol
LogP7.38
Rot. Bonds7

About 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone

2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone (PubChem CID 2475124) has the molecular formula C29H27N3OS and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
PubChem CID2475124
Molecular FormulaC29H27N3OS
Molecular Weight465.62 g/mol
Exact Mass465.19
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
SMILESCCc1cccc2c(C(=O)CSc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)[nH]3)c[nH]c12
InChIInChI=1S/C29H27N3OS/c1-4-20-6-5-7-23-24(16-30-26(20)23)25(33)17-34-29-31-27(21-12-8-18(2)9-13-21)28(32-29)22-14-10-19(3)11-15-22/h5-16,30H,4,17H2,1-3H3,(H,31,32)
InChIKeyAPQHCGHOYYVAPC-UHFFFAOYSA-N
XLogP7.38
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone (CID 2475124) is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone is CCc1cccc2c(C(=O)CSc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)[nH]3)c[nH]c12.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The InChIKey is APQHCGHOYYVAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3OS/c1-4-20-6-5-7-23-24(16-30-26(20)23)25(33)17-34-29-31-27(21-12-8-18(2)9-13-21)28(32-29)22-14-10-19(3)11-15-22/h5-16,30H,4,17H2,1-3H3,(H,31,32).
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone has a molecular weight of 465.62 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 2475124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).