2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C28H29BrN4O4S — CID 126142783

IUPAC2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@@H]4CCCO4)c4ccc(Br)cc34)N(C)C2=S)cc1
InChIInChI=1S/C28H29BrN4O4S/c1-3-36-21-9-7-20(8-10-21)33-27(35)25(31(2)28(33)38)13-18-16-32(24-11-6-19(29)14-23(18)24)17-26(34)30-15-22-5-4-12-37-22/h6-11,13-14,16,22H,3-5,12,15,17H2,1-2H3,(H,30,34)/b25-13-/t22-/m0/s1
InChIKeyWWNMPQNLOQPBNC-GHJVFANLSA-N
MW597.54 g/mol
LogP4.70
Rot. Bonds8

About 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 126142783) has the molecular formula C28H29BrN4O4S and a molecular weight of 597.54 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID126142783
Molecular FormulaC28H29BrN4O4S
Molecular Weight597.54 g/mol
Exact Mass596.11
IUPAC Name2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@@H]4CCCO4)c4ccc(Br)cc34)N(C)C2=S)cc1
InChIInChI=1S/C28H29BrN4O4S/c1-3-36-21-9-7-20(8-10-21)33-27(35)25(31(2)28(33)38)13-18-16-32(24-11-6-19(29)14-23(18)24)17-26(34)30-15-22-5-4-12-37-22/h6-11,13-14,16,22H,3-5,12,15,17H2,1-2H3,(H,30,34)/b25-13-/t22-/m0/s1
InChIKeyWWNMPQNLOQPBNC-GHJVFANLSA-N
XLogP4.70
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126133788
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
2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126143357
2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126144343
2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126128899
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126152462
(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126138562
2-(5-bromo-3-cyanoindol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40610787
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126132204
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-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714332

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 126142783) is 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@@H]4CCCO4)c4ccc(Br)cc34)N(C)C2=S)cc1.
What is the InChIKey of 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is WWNMPQNLOQPBNC-GHJVFANLSA-N. The full InChI is InChI=1S/C28H29BrN4O4S/c1-3-36-21-9-7-20(8-10-21)33-27(35)25(31(2)28(33)38)13-18-16-32(24-11-6-19(29)14-23(18)24)17-26(34)30-15-22-5-4-12-37-22/h6-11,13-14,16,22H,3-5,12,15,17H2,1-2H3,(H,30,34)/b25-13-/t22-/m0/s1.
What are the key properties of 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 597.54 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126142783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).