ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate

C23H25N3O3 — CID 90682067

IUPACethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2CCCN1CCCC1=O
InChIInChI=1S/C23H25N3O3/c1-2-29-23(28)18-11-12-20-19(16-18)24-22(17-8-4-3-5-9-17)26(20)15-7-14-25-13-6-10-21(25)27/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3
InChIKeyWJYNZMYLZGFWGH-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.89
Rot. Bonds7

About ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate

ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate (PubChem CID 90682067) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate
PubChem CID90682067
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2CCCN1CCCC1=O
InChIInChI=1S/C23H25N3O3/c1-2-29-23(28)18-11-12-20-19(16-18)24-22(17-8-4-3-5-9-17)26(20)15-7-14-25-13-6-10-21(25)27/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3
InChIKeyWJYNZMYLZGFWGH-UHFFFAOYSA-N
XLogP3.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate (CID 90682067) is ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2CCCN1CCCC1=O.
What is the InChIKey of ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate?
The InChIKey is WJYNZMYLZGFWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-29-23(28)18-11-12-20-19(16-18)24-22(17-8-4-3-5-9-17)26(20)15-7-14-25-13-6-10-21(25)27/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3.
What are the key properties of ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate?
ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 90682067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).