ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C17H17BrN2O5 — CID 140745533

IUPACethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILES[C-]#[N+]c1[nH]c(C(=O)OCC)c(Br)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C17H17BrN2O5/c1-3-25-17(24)15-14(18)13(16(19-2)20-15)10-5-4-9(6-21)11(7-22)12(10)8-23/h4-5,20-23H,3,6-8H2,1H3
InChIKeyMDTLSBCXPKDQHK-UHFFFAOYSA-N
MW409.24 g/mol
LogP2.65
Rot. Bonds6

About ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 140745533) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID140745533
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Nameethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILES[C-]#[N+]c1[nH]c(C(=O)OCC)c(Br)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C17H17BrN2O5/c1-3-25-17(24)15-14(18)13(16(19-2)20-15)10-5-4-9(6-21)11(7-22)12(10)8-23/h4-5,20-23H,3,6-8H2,1H3
InChIKeyMDTLSBCXPKDQHK-UHFFFAOYSA-N
XLogP2.65
TPSA107.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132
ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607936
propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607808
carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 157061748
ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 122608163
propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607872
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607979
ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608033
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
CID 159281291
2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid
CID 122608164

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 140745533) is ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is [C-]#[N+]c1[nH]c(C(=O)OCC)c(Br)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MDTLSBCXPKDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-3-25-17(24)15-14(18)13(16(19-2)20-15)10-5-4-9(6-21)11(7-22)12(10)8-23/h4-5,20-23H,3,6-8H2,1H3.
What are the key properties of ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 140745533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).