ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

C24H28N3O3+ — CID 8829585

IUPACethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc3c(c1)CCC3)c(C)[n+]2CC
InChIInChI=1S/C24H27N3O3/c1-4-26-16(3)27(22-14-19(10-12-21(22)26)24(29)30-5-2)15-23(28)25-20-11-9-17-7-6-8-18(17)13-20/h9-14H,4-8,15H2,1-3H3/p+1
InChIKeyTYBFRGYEBSFHJI-UHFFFAOYSA-O
MW406.51 g/mol
LogP3.56
Rot. Bonds6

About ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 8829585) has the molecular formula C24H28N3O3+ and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID8829585
Molecular FormulaC24H28N3O3+
Molecular Weight406.51 g/mol
Exact Mass406.21
IUPAC Nameethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc3c(c1)CCC3)c(C)[n+]2CC
InChIInChI=1S/C24H27N3O3/c1-4-26-16(3)27(22-14-19(10-12-21(22)26)24(29)30-5-2)15-23(28)25-20-11-9-17-7-6-8-18(17)13-20/h9-14H,4-8,15H2,1-3H3/p+1
InChIKeyTYBFRGYEBSFHJI-UHFFFAOYSA-O
XLogP3.56
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851
ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 3302114
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 9228157
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704037

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (CID 8829585) is ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc3c(c1)CCC3)c(C)[n+]2CC.
What is the InChIKey of ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is TYBFRGYEBSFHJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N3O3/c1-4-26-16(3)27(22-14-19(10-12-21(22)26)24(29)30-5-2)15-23(28)25-20-11-9-17-7-6-8-18(17)13-20/h9-14H,4-8,15H2,1-3H3/p+1.
What are the key properties of ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).