1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid

C21H23N3O3 — CID 161315425

IUPAC1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid
SMILESCCn1cc(CC(=O)CCn2cnc(-c3ccccc3)c2C)c(C(=O)O)c1
InChIInChI=1S/C21H23N3O3/c1-3-23-12-17(19(13-23)21(26)27)11-18(25)9-10-24-14-22-20(15(24)2)16-7-5-4-6-8-16/h4-8,12-14H,3,9-11H2,1-2H3,(H,26,27)
InChIKeyVJKWPOGKGNZTHY-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.58
Rot. Bonds8

About 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid

1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid (PubChem CID 161315425) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid
PubChem CID161315425
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid
SMILESCCn1cc(CC(=O)CCn2cnc(-c3ccccc3)c2C)c(C(=O)O)c1
InChIInChI=1S/C21H23N3O3/c1-3-23-12-17(19(13-23)21(26)27)11-18(25)9-10-24-14-22-20(15(24)2)16-7-5-4-6-8-16/h4-8,12-14H,3,9-11H2,1-2H3,(H,26,27)
InChIKeyVJKWPOGKGNZTHY-UHFFFAOYSA-N
XLogP3.58
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid (CID 161315425) is 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid is CCn1cc(CC(=O)CCn2cnc(-c3ccccc3)c2C)c(C(=O)O)c1.
What is the InChIKey of 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid?
The InChIKey is VJKWPOGKGNZTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-23-12-17(19(13-23)21(26)27)11-18(25)9-10-24-14-22-20(15(24)2)16-7-5-4-6-8-16/h4-8,12-14H,3,9-11H2,1-2H3,(H,26,27).
What are the key properties of 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid?
1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-(5-methyl-4-phenylimidazol-1-yl)-2-oxobutyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 161315425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).