3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide

C28H26F3N3O4S — CID 4084511

IUPAC3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)cc1OC
InChIInChI=1S/C28H26F3N3O4S/c1-37-23-12-11-18(15-24(23)38-2)27(36)32-13-14-34-16-25(19-7-3-6-10-22(19)34)39-17-26(35)33-21-9-5-4-8-20(21)28(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyQXAIVOOPDVOPDC-UHFFFAOYSA-N
MW557.59 g/mol
LogP5.84
Rot. Bonds10

About 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide

3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4084511) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID4084511
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC Name3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)cc1OC
InChIInChI=1S/C28H26F3N3O4S/c1-37-23-12-11-18(15-24(23)38-2)27(36)32-13-14-34-16-25(19-7-3-6-10-22(19)34)39-17-26(35)33-21-9-5-4-8-20(21)28(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyQXAIVOOPDVOPDC-UHFFFAOYSA-N
XLogP5.84
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 5123162
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 3559364
N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 4581407
N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3646294
N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 4081060
N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3335860
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5067210
3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064
4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3528815
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
N,N-diethyl-2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]acetamide
CID 20902356
3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4087582

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4084511) is 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3C(F)(F)F)c3ccccc32)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is QXAIVOOPDVOPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-37-23-12-11-18(15-24(23)38-2)27(36)32-13-14-34-16-25(19-7-3-6-10-22(19)34)39-17-26(35)33-21-9-5-4-8-20(21)28(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide?
3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 557.59 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4084511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).