ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate

C23H25N3O3S — CID 3306963

IUPACethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1c3ccccc3CC1C)n2CC
InChIInChI=1S/C23H25N3O3S/c1-4-25-20-11-10-17(22(28)29-5-2)13-18(20)24-23(25)30-14-21(27)26-15(3)12-16-8-6-7-9-19(16)26/h6-11,13,15H,4-5,12,14H2,1-3H3
InChIKeyVPHZQCWVCQMRHJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.30
Rot. Bonds6

About ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 3306963) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID3306963
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1c3ccccc3CC1C)n2CC
InChIInChI=1S/C23H25N3O3S/c1-4-25-20-11-10-17(22(28)29-5-2)13-18(20)24-23(25)30-14-21(27)26-15(3)12-16-8-6-7-9-19(16)26/h6-11,13,15H,4-5,12,14H2,1-3H3
InChIKeyVPHZQCWVCQMRHJ-UHFFFAOYSA-N
XLogP4.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4813972
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
CID 25424204
2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 51686464
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845856
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate
CID 23992935
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
CID 1440597
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate (CID 3306963) is ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1c3ccccc3CC1C)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is VPHZQCWVCQMRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-25-20-11-10-17(22(28)29-5-2)13-18(20)24-23(25)30-14-21(27)26-15(3)12-16-8-6-7-9-19(16)26/h6-11,13,15H,4-5,12,14H2,1-3H3.
What are the key properties of ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 3306963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).