4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide

C18H23BrIN3O2 — CID 46232059

IUPAC4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)CCc1ccc(OCCCNC(=O)c2cc(Br)c[nH]2)c(I)c1
InChIInChI=1S/C18H23BrIN3O2/c1-23(2)8-6-13-4-5-17(15(20)10-13)25-9-3-7-21-18(24)16-11-14(19)12-22-16/h4-5,10-12,22H,3,6-9H2,1-2H3,(H,21,24)
InChIKeyPSXVRJXTHQNIHQ-UHFFFAOYSA-N
MW520.21 g/mol
LogP3.68
Rot. Bonds9

About 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide (PubChem CID 46232059) has the molecular formula C18H23BrIN3O2 and a molecular weight of 520.21 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide
PubChem CID46232059
Molecular FormulaC18H23BrIN3O2
Molecular Weight520.21 g/mol
Exact Mass519.00
IUPAC Name4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)CCc1ccc(OCCCNC(=O)c2cc(Br)c[nH]2)c(I)c1
InChIInChI=1S/C18H23BrIN3O2/c1-23(2)8-6-13-4-5-17(15(20)10-13)25-9-3-7-21-18(24)16-11-14(19)12-22-16/h4-5,10-12,22H,3,6-9H2,1-2H3,(H,21,24)
InChIKeyPSXVRJXTHQNIHQ-UHFFFAOYSA-N
XLogP3.68
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.21
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide (CID 46232059) is 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide is CN(C)CCc1ccc(OCCCNC(=O)c2cc(Br)c[nH]2)c(I)c1.
What is the InChIKey of 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PSXVRJXTHQNIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrIN3O2/c1-23(2)8-6-13-4-5-17(15(20)10-13)25-9-3-7-21-18(24)16-11-14(19)12-22-16/h4-5,10-12,22H,3,6-9H2,1-2H3,(H,21,24).
What are the key properties of 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 520.21 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 46232059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).