methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate

C21H21ClN4O2 — CID 18426027

IUPACmethyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-n2cccc2C#N)cc1
InChIInChI=1S/C21H21ClN4O2/c1-3-4-7-18-24-20(22)19(21(27)28-2)26(18)14-15-8-10-16(11-9-15)25-12-5-6-17(25)13-23/h5-6,8-12H,3-4,7,14H2,1-2H3
InChIKeyRDTDBVHTBVBIEI-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.38
Rot. Bonds7

About methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate

methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate (PubChem CID 18426027) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate
PubChem CID18426027
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Namemethyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-n2cccc2C#N)cc1
InChIInChI=1S/C21H21ClN4O2/c1-3-4-7-18-24-20(22)19(21(27)28-2)26(18)14-15-8-10-16(11-9-15)25-12-5-6-17(25)13-23/h5-6,8-12H,3-4,7,14H2,1-2H3
InChIKeyRDTDBVHTBVBIEI-UHFFFAOYSA-N
XLogP4.38
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate (CID 18426027) is methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-n2cccc2C#N)cc1.
What is the InChIKey of methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is RDTDBVHTBVBIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-3-4-7-18-24-20(22)19(21(27)28-2)26(18)14-15-8-10-16(11-9-15)25-12-5-6-17(25)13-23/h5-6,8-12H,3-4,7,14H2,1-2H3.
What are the key properties of methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate?
methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 396.88 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-5-chloro-3-[[4-(2-cyanopyrrol-1-yl)phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 18426027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).