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

C19H24ClN3O7 — CID 162019898

IUPACcarbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(CNCCN)c(-c2ccc(CO)c(CO)c2CO)c1Cl.O=C=O
InChIInChI=1S/C18H24ClN3O5.CO2/c1-27-18(26)17-16(19)15(14(22-17)6-21-5-4-20)11-3-2-10(7-23)12(8-24)13(11)9-25;2-1-3/h2-3,21-25H,4-9,20H2,1H3;
InChIKeyYUPPRZMARVFCBO-UHFFFAOYSA-N
MW441.87 g/mol
LogP0.06
Rot. Bonds9

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

carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 162019898) has the molecular formula C19H24ClN3O7 and a molecular weight of 441.87 g/mol. Its IUPAC name is carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID162019898
Molecular FormulaC19H24ClN3O7
Molecular Weight441.87 g/mol
Exact Mass441.13
IUPAC Namecarbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(CNCCN)c(-c2ccc(CO)c(CO)c2CO)c1Cl.O=C=O
InChIInChI=1S/C18H24ClN3O5.CO2/c1-27-18(26)17-16(19)15(14(22-17)6-21-5-4-20)11-3-2-10(7-23)12(8-24)13(11)9-25;2-1-3/h2-3,21-25H,4-9,20H2,1H3;
InChIKeyYUPPRZMARVFCBO-UHFFFAOYSA-N
XLogP0.06
TPSA174.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 162019898) is carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(CNCCN)c(-c2ccc(CO)c(CO)c2CO)c1Cl.O=C=O.
What is the InChIKey of carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is YUPPRZMARVFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5.CO2/c1-27-18(26)17-16(19)15(14(22-17)6-21-5-4-20)11-3-2-10(7-23)12(8-24)13(11)9-25;2-1-3/h2-3,21-25H,4-9,20H2,1H3;.
What are the key properties of carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 441.87 g/mol, XLogP of 0.06, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 162019898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).