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

C19H25ClN2O6 — CID 122607877

IUPACethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CNCCO)c(-c2ccc(CO)c(CO)c2CO)c1Cl
InChIInChI=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
InChIKeyRAXCJFXZIPXOBV-UHFFFAOYSA-N
MW412.87 g/mol
LogP1.07
Rot. Bonds10

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 Nameethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122607877
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Nameethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CNCCO)c(-c2ccc(CO)c(CO)c2CO)c1Cl
InChIInChI=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
InChIKeyRAXCJFXZIPXOBV-UHFFFAOYSA-N
XLogP1.07
TPSA135.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 51.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).