ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate

C26H29N3O3S — CID 23992935

IUPACethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)C=C1N(C)c3ccccc3C1(C)C)n2CC
InChIInChI=1S/C26H29N3O3S/c1-6-29-22-13-12-17(24(31)32-7-2)14-20(22)27-25(29)33-16-18(30)15-23-26(3,4)19-10-8-9-11-21(19)28(23)5/h8-15H,6-7,16H2,1-5H3
InChIKeyJWNGOWYHCWGULZ-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.21
Rot. Bonds7

About ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 23992935) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID23992935
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Nameethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)C=C1N(C)c3ccccc3C1(C)C)n2CC
InChIInChI=1S/C26H29N3O3S/c1-6-29-22-13-12-17(24(31)32-7-2)14-20(22)27-25(29)33-16-18(30)15-23-26(3,4)19-10-8-9-11-21(19)28(23)5/h8-15H,6-7,16H2,1-5H3
InChIKeyJWNGOWYHCWGULZ-UHFFFAOYSA-N
XLogP5.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
3-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4016231
3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
CID 5126982
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3306963
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845731
3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
CID 3578396
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845856

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate (CID 23992935) is ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)C=C1N(C)c3ccccc3C1(C)C)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is JWNGOWYHCWGULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-6-29-22-13-12-17(24(31)32-7-2)14-20(22)27-25(29)33-16-18(30)15-23-26(3,4)19-10-8-9-11-21(19)28(23)5/h8-15H,6-7,16H2,1-5H3.
What are the key properties of ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 23992935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).