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

C32H32F3N3O4S2 — CID 3561055

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C32H32F3N3O4S2/c1-2-42-31(41)28-23-12-4-3-5-14-25(23)44-30(28)37-27(39)19-43-26-18-38(24-13-7-6-11-22(24)26)16-15-36-29(40)20-9-8-10-21(17-20)32(33,34)35/h6-11,13,17-18H,2-5,12,14-16,19H2,1H3,(H,36,40)(H,37,39)
InChIKeyRCMFCSPMYCVXQX-UHFFFAOYSA-N
MW643.75 g/mol
LogP7.33
Rot. Bonds10

About 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

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 (PubChem CID 3561055) has the molecular formula C32H32F3N3O4S2 and a molecular weight of 643.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID3561055
Molecular FormulaC32H32F3N3O4S2
Molecular Weight643.75 g/mol
Exact Mass643.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C32H32F3N3O4S2/c1-2-42-31(41)28-23-12-4-3-5-14-25(23)44-30(28)37-27(39)19-43-26-18-38(24-13-7-6-11-22(24)26)16-15-36-29(40)20-9-8-10-21(17-20)32(33,34)35/h6-11,13,17-18H,2-5,12,14-16,19H2,1H3,(H,36,40)(H,37,39)
InChIKeyRCMFCSPMYCVXQX-UHFFFAOYSA-N
XLogP7.33
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4686723
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
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5067210
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5161873
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-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 4581407
ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7922722
ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5064295
ethyl 2-[[2-(3-formylindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2198330
ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2153532
ethyl 2-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4622426

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)sc2c1CCCCC2.
What is the InChIKey of 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?
The InChIKey is RCMFCSPMYCVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4S2/c1-2-42-31(41)28-23-12-4-3-5-14-25(23)44-30(28)37-27(39)19-43-26-18-38(24-13-7-6-11-22(24)26)16-15-36-29(40)20-9-8-10-21(17-20)32(33,34)35/h6-11,13,17-18H,2-5,12,14-16,19H2,1H3,(H,36,40)(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 643.75 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3561055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).