ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

C32H35N3O5S — CID 137130715

IUPACethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3c(CC)cccc23)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C32H35N3O5S/c1-4-21-8-6-10-25-22(18-35(29(21)25)19-27(36)33-17-24-9-7-15-40-24)16-26-30(37)28(32(38)39-5-2)31(41-26)34-23-13-11-20(3)12-14-23/h6,8,10-14,16,18,24,37H,4-5,7,9,15,17,19H2,1-3H3,(H,33,36)/b26-16-,34-31-/t24-/m1/s1
InChIKeyCZRHPFYCYHWOGK-DUJIURTJSA-N
MW573.72 g/mol
LogP6.00
Rot. Bonds9

About ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 137130715) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
PubChem CID137130715
Molecular FormulaC32H35N3O5S
Molecular Weight573.72 g/mol
Exact Mass573.23
IUPAC Nameethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3c(CC)cccc23)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C32H35N3O5S/c1-4-21-8-6-10-25-22(18-35(29(21)25)19-27(36)33-17-24-9-7-15-40-24)16-26-30(37)28(32(38)39-5-2)31(41-26)34-23-13-11-20(3)12-14-23/h6,8,10-14,16,18,24,37H,4-5,7,9,15,17,19H2,1-3H3,(H,33,36)/b26-16-,34-31-/t24-/m1/s1
InChIKeyCZRHPFYCYHWOGK-DUJIURTJSA-N
XLogP6.00
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (5Z)-2-(4-ethoxyphenyl)imino-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137124369
ethyl (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137131220
2-(7-ethyl-3-formylindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2943497
ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 137124585
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126134649
ethyl (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137126763
2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126137151
ethyl (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137126811
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135478915
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126141098
ethyl (5Z)-5-[[5-bromo-1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 137130730
2-[3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126149558

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 137130715) is ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3c(CC)cccc23)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The InChIKey is CZRHPFYCYHWOGK-DUJIURTJSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-4-21-8-6-10-25-22(18-35(29(21)25)19-27(36)33-17-24-9-7-15-40-24)16-26-30(37)28(32(38)39-5-2)31(41-26)34-23-13-11-20(3)12-14-23/h6,8,10-14,16,18,24,37H,4-5,7,9,15,17,19H2,1-3H3,(H,33,36)/b26-16-,34-31-/t24-/m1/s1.
What are the key properties of ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 573.72 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[7-ethyl-1-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137130715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).