1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

C17H17ClN4O3 — CID 102559494

IUPAC1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(C(N)=O)cn1C)c1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C17H17ClN4O3/c1-9(16-20-12-7-11(18)4-5-13(12)22(16)3)25-17(24)14-6-10(15(19)23)8-21(14)2/h4-9H,1-3H3,(H2,19,23)
InChIKeyVSTBZFKFSUFHJL-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.58
Rot. Bonds4

About 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 102559494) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID102559494
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(C(N)=O)cn1C)c1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C17H17ClN4O3/c1-9(16-20-12-7-11(18)4-5-13(12)22(16)3)25-17(24)14-6-10(15(19)23)8-21(14)2/h4-9H,1-3H3,(H2,19,23)
InChIKeyVSTBZFKFSUFHJL-UHFFFAOYSA-N
XLogP2.58
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 102559494) is 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is CC(OC(=O)c1cc(C(N)=O)cn1C)c1nc2cc(Cl)ccc2n1C.
What is the InChIKey of 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is VSTBZFKFSUFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-9(16-20-12-7-11(18)4-5-13(12)22(16)3)25-17(24)14-6-10(15(19)23)8-21(14)2/h4-9H,1-3H3,(H2,19,23).
What are the key properties of 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 102559494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).