methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate

C21H16N4O3 — CID 5207073

IUPACmethyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccncc4)[nH]c3c2)cc1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)15-4-2-14(3-5-15)20(26)23-16-6-7-17-18(12-16)25-19(24-17)13-8-10-22-11-9-13/h2-12H,1H3,(H,23,26)(H,24,25)
InChIKeyGLOWDPFYSAOXGU-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.66
Rot. Bonds4

About methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate

methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate (PubChem CID 5207073) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
PubChem CID5207073
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Namemethyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccncc4)[nH]c3c2)cc1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)15-4-2-14(3-5-15)20(26)23-16-6-7-17-18(12-16)25-19(24-17)13-8-10-22-11-9-13/h2-12H,1H3,(H,23,26)(H,24,25)
InChIKeyGLOWDPFYSAOXGU-UHFFFAOYSA-N
XLogP3.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate (CID 5207073) is methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccncc4)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The InChIKey is GLOWDPFYSAOXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-28-21(27)15-4-2-14(3-5-15)20(26)23-16-6-7-17-18(12-16)25-19(24-17)13-8-10-22-11-9-13/h2-12H,1H3,(H,23,26)(H,24,25).
What are the key properties of methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate has a molecular weight of 372.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 5207073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).