carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C18H21ClN2O7 — CID 160877338

IUPACcarbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCNCc1[nH]c(C(=O)OC)c(Cl)c1-c1ccc(CO)c(CO)c1CO.O=C=O
InChIInChI=1S/C17H21ClN2O5.CO2/c1-19-5-13-14(15(18)16(20-13)17(24)25-2)10-4-3-9(6-21)11(7-22)12(10)8-23;2-1-3/h3-4,19-23H,5-8H2,1-2H3;
InChIKeySMOLXUYJGDVHNU-UHFFFAOYSA-N
MW412.83 g/mol
LogP0.73
Rot. Bonds7

About carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 160877338) has the molecular formula C18H21ClN2O7 and a molecular weight of 412.83 g/mol. Its IUPAC name is carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID160877338
Molecular FormulaC18H21ClN2O7
Molecular Weight412.83 g/mol
Exact Mass412.10
IUPAC Namecarbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCNCc1[nH]c(C(=O)OC)c(Cl)c1-c1ccc(CO)c(CO)c1CO.O=C=O
InChIInChI=1S/C17H21ClN2O5.CO2/c1-19-5-13-14(15(18)16(20-13)17(24)25-2)10-4-3-9(6-21)11(7-22)12(10)8-23;2-1-3/h3-4,19-23H,5-8H2,1-2H3;
InChIKeySMOLXUYJGDVHNU-UHFFFAOYSA-N
XLogP0.73
TPSA148.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 160877338) is carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CNCc1[nH]c(C(=O)OC)c(Cl)c1-c1ccc(CO)c(CO)c1CO.O=C=O.
What is the InChIKey of carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SMOLXUYJGDVHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5.CO2/c1-19-5-13-14(15(18)16(20-13)17(24)25-2)10-4-3-9(6-21)11(7-22)12(10)8-23;2-1-3/h3-4,19-23H,5-8H2,1-2H3;.
What are the key properties of carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 0.73, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 160877338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).