ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C19H25ClN2O6 — CID 122607877

About ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122607877) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 122607877
• Molecular Formula: C19H25ClN2O6
• Molecular Weight: 412.87 g/mol
• Exact Mass: 412.14
• IUPAC Name: ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(CNCCO)c(-c2ccc(CO)c(CO)c2CO)c1Cl
• InChI: InChI=1S/C19H25ClN2O6/c1-2-28-19(27)18-17(20)16(15(22-18)7-21-5-6-23)12-4-3-11(8-24)13(9-25)14(12)10-26/h3-4,21-26H,2,5-10H2,1H3
• InChIKey: RAXCJFXZIPXOBV-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 135.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.87
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122607877) is ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(CNCCO)c(-c2ccc(CO)c(CO)c2CO)c1Cl.

What is the InChIKey of ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?

The InChIKey is RAXCJFXZIPXOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-2-28-19(27)18-17(20)16(15(22-18)7-21-5-6-23)12-4-3-11(8-24)13(9-25)14(12)10-26/h3-4,21-26H,2,5-10H2,1H3.

What are the key properties of ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?

ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 1.07, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122607877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).