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

C25H31N3O4S — CID 126137151

IUPAC2-[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
SMILESCCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)NC[C@@H]3CCCO3)c12
InChIInChI=1S/C25H31N3O4S/c1-4-17-7-5-9-20-18(11-21-24(30)28(13-16(2)3)25(31)33-21)14-27(23(17)20)15-22(29)26-12-19-8-6-10-32-19/h5,7,9,11,14,16,19H,4,6,8,10,12-13,15H2,1-3H3,(H,26,29)/b21-11-/t19-/m0/s1
InChIKeyVDWLOLNMGLSOOD-POJBONIESA-N
MW469.61 g/mol
LogP4.19
Rot. Bonds8

About 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

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 (PubChem CID 126137151) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126137151
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[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
SMILESCCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)NC[C@@H]3CCCO3)c12
InChIInChI=1S/C25H31N3O4S/c1-4-17-7-5-9-20-18(11-21-24(30)28(13-16(2)3)25(31)33-21)14-27(23(17)20)15-22(29)26-12-19-8-6-10-32-19/h5,7,9,11,14,16,19H,4,6,8,10,12-13,15H2,1-3H3,(H,26,29)/b21-11-/t19-/m0/s1
InChIKeyVDWLOLNMGLSOOD-POJBONIESA-N
XLogP4.19
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-(7-ethyl-3-formylindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2943497
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126148931
N-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126130912
2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006237
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126155482
N-[[(2R)-oxolan-2-yl]methyl]-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126137201
N-cyclopentyl-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]acetamide
CID 126152398
2-[3-[(Z)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126132110
2-[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126141157

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)NC[C@@H]3CCCO3)c12.
What is the InChIKey of 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?
The InChIKey is VDWLOLNMGLSOOD-POJBONIESA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-17-7-5-9-20-18(11-21-24(30)28(13-16(2)3)25(31)33-21)14-27(23(17)20)15-22(29)26-12-19-8-6-10-32-19/h5,7,9,11,14,16,19H,4,6,8,10,12-13,15H2,1-3H3,(H,26,29)/b21-11-/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.61 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126137151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).