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

C22H27N3O4 — CID 15855496

IUPACethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCCc1nc2[nH]c(C(=O)OCC)cc2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H27N3O4/c1-4-7-8-19-24-20-18(13-17(23-20)22(27)29-6-3)25(19)14-15-9-11-16(12-10-15)21(26)28-5-2/h9-13,23H,4-8,14H2,1-3H3
InChIKeyOGBBGDJBCLVNHR-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.11
Rot. Bonds9

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

ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 15855496) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID15855496
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCCc1nc2[nH]c(C(=O)OCC)cc2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H27N3O4/c1-4-7-8-19-24-20-18(13-17(23-20)22(27)29-6-3)25(19)14-15-9-11-16(12-10-15)21(26)28-5-2/h9-13,23H,4-8,14H2,1-3H3
InChIKeyOGBBGDJBCLVNHR-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

Analyze ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
CID 53323217
Ethyl 3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 11009736
Ethyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135463439
Butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914614
Methyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914615
Ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914631
Ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914633
3-cyclohexyl-2-phenyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid
CID 16072889
Ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914625
Ethyl 4-tert-butyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914626
Ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914627
Ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 15855496) is ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCCCc1nc2[nH]c(C(=O)OCC)cc2n1Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is OGBBGDJBCLVNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-7-8-19-24-20-18(13-17(23-20)22(27)29-6-3)25(19)14-15-9-11-16(12-10-15)21(26)28-5-2/h9-13,23H,4-8,14H2,1-3H3.
What are the key properties of ethyl 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 2-butyl-1-[(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-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 15855496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).