methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C19H24N2O7 — CID 137082525

IUPACmethyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOCc1c(C(=O)OC)[nH]c(/C=N/CO)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C19H24N2O7/c1-27-9-15-17(16(5-20-10-25)21-18(15)19(26)28-2)12-4-3-11(6-22)13(7-23)14(12)8-24/h3-5,21-25H,6-10H2,1-2H3/b20-5+
InChIKeyNXVDRGSTSMUTCR-DENHBWNVSA-N
MW392.41 g/mol
LogP0.46
Rot. Bonds9

About methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 137082525) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID137082525
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Namemethyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOCc1c(C(=O)OC)[nH]c(/C=N/CO)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C19H24N2O7/c1-27-9-15-17(16(5-20-10-25)21-18(15)19(26)28-2)12-4-3-11(6-22)13(7-23)14(12)8-24/h3-5,21-25H,6-10H2,1-2H3/b20-5+
InChIKeyNXVDRGSTSMUTCR-DENHBWNVSA-N
XLogP0.46
TPSA144.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 137082525) is methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is COCc1c(C(=O)OC)[nH]c(/C=N/CO)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NXVDRGSTSMUTCR-DENHBWNVSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-27-9-15-17(16(5-20-10-25)21-18(15)19(26)28-2)12-4-3-11(6-22)13(7-23)14(12)8-24/h3-5,21-25H,6-10H2,1-2H3/b20-5+.
What are the key properties of methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 0.46, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 137082525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).