carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C21H27BrN2O7 — CID 157061748

IUPACcarbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c(CNCC)c(-c2ccc(CO)c(CO)c2CO)c1Br.O=C=O
InChIInChI=1S/C20H27BrN2O5.CO2/c1-3-7-28-20(27)19-18(21)17(16(23-19)8-22-4-2)13-6-5-12(9-24)14(10-25)15(13)11-26;2-1-3/h5-6,22-26H,3-4,7-11H2,1-2H3;
InChIKeyABKHSLTZRNQVMU-UHFFFAOYSA-N
MW499.36 g/mol
LogP2.01
Rot. Bonds10

About carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 157061748) has the molecular formula C21H27BrN2O7 and a molecular weight of 499.36 g/mol. Its IUPAC name is carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID157061748
Molecular FormulaC21H27BrN2O7
Molecular Weight499.36 g/mol
Exact Mass498.10
IUPAC Namecarbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c(CNCC)c(-c2ccc(CO)c(CO)c2CO)c1Br.O=C=O
InChIInChI=1S/C20H27BrN2O5.CO2/c1-3-7-28-20(27)19-18(21)17(16(23-19)8-22-4-2)13-6-5-12(9-24)14(10-25)15(13)11-26;2-1-3/h5-6,22-26H,3-4,7-11H2,1-2H3;
InChIKeyABKHSLTZRNQVMU-UHFFFAOYSA-N
XLogP2.01
TPSA148.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 157061748) is carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CCCOC(=O)c1[nH]c(CNCC)c(-c2ccc(CO)c(CO)c2CO)c1Br.O=C=O.
What is the InChIKey of carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ABKHSLTZRNQVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5.CO2/c1-3-7-28-20(27)19-18(21)17(16(23-19)8-22-4-2)13-6-5-12(9-24)14(10-25)15(13)11-26;2-1-3/h5-6,22-26H,3-4,7-11H2,1-2H3;.
What are the key properties of carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 499.36 g/mol, XLogP of 2.01, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157061748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).