methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate

C20H19N5O4 — CID 168563506

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H19N5O4/c1-29-20(28)14-11-25(7-8-26)19(27)17(14)22-13-4-5-15-16(9-13)24-18(23-15)12-3-2-6-21-10-12/h2-6,9-10,22,26H,7-8,11H2,1H3,(H,23,24)
InChIKeyKMZAFJVTKMCXQQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.30
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate (PubChem CID 168563506) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate
PubChem CID168563506
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H19N5O4/c1-29-20(28)14-11-25(7-8-26)19(27)17(14)22-13-4-5-15-16(9-13)24-18(23-15)12-3-2-6-21-10-12/h2-6,9-10,22,26H,7-8,11H2,1H3,(H,23,24)
InChIKeyKMZAFJVTKMCXQQ-UHFFFAOYSA-N
XLogP1.30
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate (CID 168563506) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate?
The InChIKey is KMZAFJVTKMCXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-29-20(28)14-11-25(7-8-26)19(27)17(14)22-13-4-5-15-16(9-13)24-18(23-15)12-3-2-6-21-10-12/h2-6,9-10,22,26H,7-8,11H2,1H3,(H,23,24).
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).