5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide

C17H21BrN2O2 — CID 5160999

IUPAC5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide
SMILESCCOCCCn1c(-c2cccc(Br)c2)cc(C(N)=O)c1C
InChIInChI=1S/C17H21BrN2O2/c1-3-22-9-5-8-20-12(2)15(17(19)21)11-16(20)13-6-4-7-14(18)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,19,21)
InChIKeyOOOUGECSAQEDMW-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.75
Rot. Bonds7

About 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide

5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide (PubChem CID 5160999) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide
PubChem CID5160999
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide
SMILESCCOCCCn1c(-c2cccc(Br)c2)cc(C(N)=O)c1C
InChIInChI=1S/C17H21BrN2O2/c1-3-22-9-5-8-20-12(2)15(17(19)21)11-16(20)13-6-4-7-14(18)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,19,21)
InChIKeyOOOUGECSAQEDMW-UHFFFAOYSA-N
XLogP3.75
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide (CID 5160999) is 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide is CCOCCCn1c(-c2cccc(Br)c2)cc(C(N)=O)c1C.
What is the InChIKey of 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is OOOUGECSAQEDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-3-22-9-5-8-20-12(2)15(17(19)21)11-16(20)13-6-4-7-14(18)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,19,21).
What are the key properties of 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide?
5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 365.27 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1-(3-ethoxypropyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 5160999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).