ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

C16H17N3O2 — CID 24880659

IUPACethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(C)n(Cc3ccccc3)c2[nH]1
InChIInChI=1S/C16H17N3O2/c1-3-21-16(20)14-9-13-15(18-14)19(11(2)17-13)10-12-7-5-4-6-8-12/h4-9,18H,3,10H2,1-2H3
InChIKeyZNFKDRAUCKFSQZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.90
Rot. Bonds4

About ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 24880659) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID24880659
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Nameethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(C)n(Cc3ccccc3)c2[nH]1
InChIInChI=1S/C16H17N3O2/c1-3-21-16(20)14-9-13-15(18-14)19(11(2)17-13)10-12-7-5-4-6-8-12/h4-9,18H,3,10H2,1-2H3
InChIKeyZNFKDRAUCKFSQZ-UHFFFAOYSA-N
XLogP2.90
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 24880659) is ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2nc(C)n(Cc3ccccc3)c2[nH]1.
What is the InChIKey of ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is ZNFKDRAUCKFSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-21-16(20)14-9-13-15(18-14)19(11(2)17-13)10-12-7-5-4-6-8-12/h4-9,18H,3,10H2,1-2H3.
What are the key properties of ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 24880659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).