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

C23H25N3O6 — CID 168565402

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C23H25N3O6/c1-31-22(29)19-14-26(11-12-27)21(28)20(19)25-18-9-7-16(8-10-18)13-24-23(30)32-15-17-5-3-2-4-6-17/h2-10,25,27H,11-15H2,1H3,(H,24,30)
InChIKeyTWUVKZKYDWMZDW-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.79
Rot. Bonds9

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

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168565402) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168565402
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C23H25N3O6/c1-31-22(29)19-14-26(11-12-27)21(28)20(19)25-18-9-7-16(8-10-18)13-24-23(30)32-15-17-5-3-2-4-6-17/h2-10,25,27H,11-15H2,1H3,(H,24,30)
InChIKeyTWUVKZKYDWMZDW-UHFFFAOYSA-N
XLogP1.79
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562923
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
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-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 4-[2-[(4-anilinophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565289
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562620
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate (CID 168565402) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is TWUVKZKYDWMZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-31-22(29)19-14-26(11-12-27)21(28)20(19)25-18-9-7-16(8-10-18)13-24-23(30)32-15-17-5-3-2-4-6-17/h2-10,25,27H,11-15H2,1H3,(H,24,30).
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 1.79, 9 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-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).