N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

C28H26F3N3O3S — CID 3646294

IUPACN-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1ccccc1NC(=O)CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C28H26F3N3O3S/c1-2-37-24-13-6-4-11-22(24)33-26(35)18-38-25-17-34(23-12-5-3-10-21(23)25)15-14-32-27(36)19-8-7-9-20(16-19)28(29,30)31/h3-13,16-17H,2,14-15,18H2,1H3,(H,32,36)(H,33,35)
InChIKeyFULGJSABWPRGJX-UHFFFAOYSA-N
MW541.60 g/mol
LogP6.22
Rot. Bonds10

About N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 3646294) has the molecular formula C28H26F3N3O3S and a molecular weight of 541.60 g/mol. Its IUPAC name is N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID3646294
Molecular FormulaC28H26F3N3O3S
Molecular Weight541.60 g/mol
Exact Mass541.16
IUPAC NameN-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1ccccc1NC(=O)CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C28H26F3N3O3S/c1-2-37-24-13-6-4-11-22(24)33-26(35)18-38-25-17-34(23-12-5-3-10-21(23)25)15-14-32-27(36)19-8-7-9-20(16-19)28(29,30)31/h3-13,16-17H,2,14-15,18H2,1H3,(H,32,36)(H,33,35)
InChIKeyFULGJSABWPRGJX-UHFFFAOYSA-N
XLogP6.22
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5067210
N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 4581407
4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3528815
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5161873
3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4084511
ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3561055
N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 5123162
N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 41050370
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide
CID 3528816
4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4171401

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 3646294) is N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is CCOc1ccccc1NC(=O)CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FULGJSABWPRGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3S/c1-2-37-24-13-6-4-11-22(24)33-26(35)18-38-25-17-34(23-12-5-3-10-21(23)25)15-14-32-27(36)19-8-7-9-20(16-19)28(29,30)31/h3-13,16-17H,2,14-15,18H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 541.60 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3646294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).