2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide

C21H26N4O3S — CID 44714198

IUPAC2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(CC(=O)NCCOC)c12
InChIInChI=1S/C21H26N4O3S/c1-4-14-7-6-8-16-15(11-17-20(27)25(5-2)21(29)23-17)12-24(19(14)16)13-18(26)22-9-10-28-3/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,22,26)(H,23,29)/b17-11-
InChIKeyNJROJJRFRFWCRV-BOPFTXTBSA-N
MW414.53 g/mol
LogP2.04
Rot. Bonds8

About 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide

2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 44714198) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID44714198
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(CC(=O)NCCOC)c12
InChIInChI=1S/C21H26N4O3S/c1-4-14-7-6-8-16-15(11-17-20(27)25(5-2)21(29)23-17)12-24(19(14)16)13-18(26)22-9-10-28-3/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,22,26)(H,23,29)/b17-11-
InChIKeyNJROJJRFRFWCRV-BOPFTXTBSA-N
XLogP2.04
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714469
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714495
2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126148167
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714140
2-[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126141157
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126129329
2-[7-ethyl-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126136749
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126131391
2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 7928703
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
N-cyclohexyl-2-[7-ethyl-3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714356
2-[7-ethyl-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714411

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide (CID 44714198) is 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide is CCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(CC(=O)NCCOC)c12.
What is the InChIKey of 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is NJROJJRFRFWCRV-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-4-14-7-6-8-16-15(11-17-20(27)25(5-2)21(29)23-17)12-24(19(14)16)13-18(26)22-9-10-28-3/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,22,26)(H,23,29)/b17-11-.
What are the key properties of 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 44714198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).