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

C22H27N3O4 — CID 15855495

IUPACethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCCc1nc2cc(C(=O)OCC)[nH]c2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H27N3O4/c1-4-7-8-19-23-17-13-18(22(27)29-6-3)24-20(17)25(19)14-15-9-11-16(12-10-15)21(26)28-5-2/h9-13,24H,4-8,14H2,1-3H3
InChIKeyZAPJPZNGLXDMIQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.11
Rot. Bonds9

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

ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 15855495) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID15855495
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCCc1nc2cc(C(=O)OCC)[nH]c2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H27N3O4/c1-4-7-8-19-23-17-13-18(22(27)29-6-3)24-20(17)25(19)14-15-9-11-16(12-10-15)21(26)28-5-2/h9-13,24H,4-8,14H2,1-3H3
InChIKeyZAPJPZNGLXDMIQ-UHFFFAOYSA-N
XLogP4.11
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 15855495) is ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCCCc1nc2cc(C(=O)OCC)[nH]c2n1Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is ZAPJPZNGLXDMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-7-8-19-23-17-13-18(22(27)29-6-3)24-20(17)25(19)14-15-9-11-16(12-10-15)21(26)28-5-2/h9-13,24H,4-8,14H2,1-3H3.
What are the key properties of ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 15855495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).