methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

C22H22N4O4 — CID 168565064

IUPACmethyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-n3c(C)nc4ccccc43)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C22H22N4O4/c1-14-23-18-5-3-4-6-19(18)26(14)16-9-7-15(8-10-16)24-20-17(22(29)30-2)13-25(11-12-27)21(20)28/h3-10,24,27H,11-13H2,1-2H3
InChIKeyMZPKSYOHFZCFMT-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.01
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565064) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565064
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-n3c(C)nc4ccccc43)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C22H22N4O4/c1-14-23-18-5-3-4-6-19(18)26(14)16-9-7-15(8-10-16)24-20-17(22(29)30-2)13-25(11-12-27)21(20)28/h3-10,24,27H,11-13H2,1-2H3
InChIKeyMZPKSYOHFZCFMT-UHFFFAOYSA-N
XLogP2.01
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560986
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
CID 168561876
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168564663
methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562923
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168565064) is methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(-n3c(C)nc4ccccc43)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is MZPKSYOHFZCFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-23-18-5-3-4-6-19(18)26(14)16-9-7-15(8-10-16)24-20-17(22(29)30-2)13-25(11-12-27)21(20)28/h3-10,24,27H,11-13H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).