ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

C21H25N3O4 — CID 15855502

IUPACethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCc1nc2[nH]c(C(=O)OCC)cc2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H25N3O4/c1-4-7-18-23-19-17(12-16(22-19)21(26)28-6-3)24(18)13-14-8-10-15(11-9-14)20(25)27-5-2/h8-12,22H,4-7,13H2,1-3H3
InChIKeyXXSXOACMDNPGRT-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.72
Rot. Bonds8

About ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 15855502) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID15855502
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCc1nc2[nH]c(C(=O)OCC)cc2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H25N3O4/c1-4-7-18-23-19-17(12-16(22-19)21(26)28-6-3)24(18)13-14-8-10-15(11-9-14)20(25)27-5-2/h8-12,22H,4-7,13H2,1-3H3
InChIKeyXXSXOACMDNPGRT-UHFFFAOYSA-N
XLogP3.72
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 15855502) is ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCCc1nc2[nH]c(C(=O)OCC)cc2n1Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is XXSXOACMDNPGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-7-18-23-19-17(12-16(22-19)21(26)28-6-3)24(18)13-14-8-10-15(11-9-14)20(25)27-5-2/h8-12,22H,4-7,13H2,1-3H3.
What are the key properties of ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 15855502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).