methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H16N4O4 — CID 168562430

IUPACmethyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc[nH]c3c2)C(=O)N(CCO)C1
InChIInChI=1S/C15H16N4O4/c1-23-15(22)10-7-19(4-5-20)14(21)13(10)18-9-2-3-11-12(6-9)17-8-16-11/h2-3,6,8,18,20H,4-5,7H2,1H3,(H,16,17)
InChIKeyGIMDHHFBAUQJIW-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.24
Rot. Bonds5

About methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562430) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562430
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namemethyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc[nH]c3c2)C(=O)N(CCO)C1
InChIInChI=1S/C15H16N4O4/c1-23-15(22)10-7-19(4-5-20)14(21)13(10)18-9-2-3-11-12(6-9)17-8-16-11/h2-3,6,8,18,20H,4-5,7H2,1H3,(H,16,17)
InChIKeyGIMDHHFBAUQJIW-UHFFFAOYSA-N
XLogP0.24
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
CID 168562118
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168563506
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564581
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563503
methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565784
methyl 4-[4-(acetylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561648

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562430) is methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3nc[nH]c3c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is GIMDHHFBAUQJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-23-15(22)10-7-19(4-5-20)14(21)13(10)18-9-2-3-11-12(6-9)17-8-16-11/h2-3,6,8,18,20H,4-5,7H2,1H3,(H,16,17).
What are the key properties of methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).