N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide

C27H28N2OS — CID 3321979

IUPACN-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
SMILESCc1ccc(C)c(CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)c1
InChIInChI=1S/C27H28N2OS/c1-19-12-13-20(2)22(16-19)18-31-26-17-29(25-11-7-6-10-24(25)26)15-14-28-27(30)23-9-5-4-8-21(23)3/h4-13,16-17H,14-15,18H2,1-3H3,(H,28,30)
InChIKeyFNJRXMJYKYVCAP-UHFFFAOYSA-N
MW428.60 g/mol
LogP6.29
Rot. Bonds7

About N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide

N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide (PubChem CID 3321979) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
PubChem CID3321979
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC NameN-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
SMILESCc1ccc(C)c(CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)c1
InChIInChI=1S/C27H28N2OS/c1-19-12-13-20(2)22(16-19)18-31-26-17-29(25-11-7-6-10-24(25)26)15-14-28-27(30)23-9-5-4-8-21(23)3/h4-13,16-17H,14-15,18H2,1-3H3,(H,28,30)
InChIKeyFNJRXMJYKYVCAP-UHFFFAOYSA-N
XLogP6.29
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 3470525
4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4576485
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 4557497
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide
CID 4581516
ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate
CID 43949315
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 5066288
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4228532
N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide
CID 3425278
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 5080057
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 5219888
N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 3624347

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide (CID 3321979) is N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide is Cc1ccc(C)c(CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)c1.
What is the InChIKey of N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide?
The InChIKey is FNJRXMJYKYVCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS/c1-19-12-13-20(2)22(16-19)18-31-26-17-29(25-11-7-6-10-24(25)26)15-14-28-27(30)23-9-5-4-8-21(23)3/h4-13,16-17H,14-15,18H2,1-3H3,(H,28,30).
What are the key properties of N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide?
N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide has a molecular weight of 428.60 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 3321979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).