methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate

C21H16ClN3O3 — CID 20730321

IUPACmethyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1
InChIInChI=1S/C21H16ClN3O3/c1-28-21(27)17-10-23-20(24-17)19(26)16-12-25(18-5-3-2-4-15(16)18)11-13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3,(H,23,24)
InChIKeyWUMCPLMSNGZUBD-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.08
Rot. Bonds5

About methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate

methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate (PubChem CID 20730321) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate
PubChem CID20730321
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Namemethyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1
InChIInChI=1S/C21H16ClN3O3/c1-28-21(27)17-10-23-20(24-17)19(26)16-12-25(18-5-3-2-4-15(16)18)11-13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3,(H,23,24)
InChIKeyWUMCPLMSNGZUBD-UHFFFAOYSA-N
XLogP4.08
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate (CID 20730321) is methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1.
What is the InChIKey of methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate?
The InChIKey is WUMCPLMSNGZUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-28-21(27)17-10-23-20(24-17)19(26)16-12-25(18-5-3-2-4-15(16)18)11-13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3,(H,23,24).
What are the key properties of methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate?
methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 20730321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).