N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide

C27H26FN3O2S — CID 4557497

IUPACN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
SMILESCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)c(C)c1
InChIInChI=1S/C27H26FN3O2S/c1-18-11-12-23(19(2)15-18)30-26(32)17-34-25-16-31(24-10-6-4-8-21(24)25)14-13-29-27(33)20-7-3-5-9-22(20)28/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyJSZQDMHMKJIRFE-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.56
Rot. Bonds8

About N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide

N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (PubChem CID 4557497) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
PubChem CID4557497
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC NameN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
SMILESCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)c(C)c1
InChIInChI=1S/C27H26FN3O2S/c1-18-11-12-23(19(2)15-18)30-26(32)17-34-25-16-31(24-10-6-4-8-21(24)25)14-13-29-27(33)20-7-3-5-9-22(20)28/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyJSZQDMHMKJIRFE-UHFFFAOYSA-N
XLogP5.56
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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
N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 3672166
N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
CID 3321979
4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4171401
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 4301484
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
N-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 22775332
ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5019563
ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4080024

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (CID 4557497) is N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide is Cc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)c(C)c1.
What is the InChIKey of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The InChIKey is JSZQDMHMKJIRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-18-11-12-23(19(2)15-18)30-26(32)17-34-25-16-31(24-10-6-4-8-21(24)25)14-13-29-27(33)20-7-3-5-9-22(20)28/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide has a molecular weight of 475.59 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 4557497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).