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

C21H16N4O3 — CID 3153966

IUPACmethyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)14-6-4-13(5-7-14)20(26)23-16-8-9-17-18(11-16)25-19(24-17)15-3-2-10-22-12-15/h2-12H,1H3,(H,23,26)(H,24,25)
InChIKeyWTCIOADNIYVSSB-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.66
Rot. Bonds4

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

methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate (PubChem CID 3153966) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
PubChem CID3153966
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Namemethyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)14-6-4-13(5-7-14)20(26)23-16-8-9-17-18(11-16)25-19(24-17)15-3-2-10-22-12-15/h2-12H,1H3,(H,23,26)(H,24,25)
InChIKeyWTCIOADNIYVSSB-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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Related Compounds

methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 3568302
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
CID 100957972
N-[4-[6-[(2,6-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]pyridine-3-carboxamide
CID 20694978
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23831376
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168563506
N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 131930910
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-(1H-pyrrol-2-yl)benzamide
CID 71009349
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate (CID 3153966) is methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The InChIKey is WTCIOADNIYVSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-28-21(27)14-6-4-13(5-7-14)20(26)23-16-8-9-17-18(11-16)25-19(24-17)15-3-2-10-22-12-15/h2-12H,1H3,(H,23,26)(H,24,25).
What are the key properties of methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
methyl 4-[(2-pyridin-3-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-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 3153966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).