2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C26H24FN3O2S — CID 4228532

IUPAC2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1
InChIInChI=1S/C26H24FN3O2S/c1-18-10-12-19(13-11-18)29-25(31)17-33-24-16-30(23-9-5-3-7-21(23)24)15-14-28-26(32)20-6-2-4-8-22(20)27/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyZOXVZXVVZWNEGJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.25
Rot. Bonds8

About 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4228532) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID4228532
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1
InChIInChI=1S/C26H24FN3O2S/c1-18-10-12-19(13-11-18)29-25(31)17-33-24-16-30(23-9-5-3-7-21(23)24)15-14-28-26(32)20-6-2-4-8-22(20)27/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyZOXVZXVVZWNEGJ-UHFFFAOYSA-N
XLogP5.25
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.25
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-fluorobenzamide
CID 4557497
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-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 4301484
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 3275644
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4215918
N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 5066288
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide
CID 55982413

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4228532) is 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is Cc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1.
What is the InChIKey of 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is ZOXVZXVVZWNEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-18-10-12-19(13-11-18)29-25(31)17-33-24-16-30(23-9-5-3-7-21(23)24)15-14-28-26(32)20-6-2-4-8-22(20)27/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31).
What are the key properties of 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 461.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4228532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).