N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide

C13H13BrN2O2 — CID 59187260

IUPACN-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc(O)c(Br)c1)c1ccc[nH]1
InChIInChI=1S/C13H13BrN2O2/c14-10-8-9(3-4-12(10)17)5-7-16-13(18)11-2-1-6-15-11/h1-4,6,8,15,17H,5,7H2,(H,16,18)
InChIKeyQYZWPKMEARSDAR-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.46
Rot. Bonds4

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

N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 59187260) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID59187260
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC NameN-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc(O)c(Br)c1)c1ccc[nH]1
InChIInChI=1S/C13H13BrN2O2/c14-10-8-9(3-4-12(10)17)5-7-16-13(18)11-2-1-6-15-11/h1-4,6,8,15,17H,5,7H2,(H,16,18)
InChIKeyQYZWPKMEARSDAR-UHFFFAOYSA-N
XLogP2.46
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[3-bromo-4-(2-pyrrol-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 69094619
N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 9404380
N-(2-thiophen-3-ylethyl)-1H-pyrrole-2-carboxamide
CID 110475807
(2S)-3-(3-bromo-4-hydroxyphenyl)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 10389466
N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 51210971
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 110445345
4-bromo-N-[2-(4-fluorophenyl)ethyl]-3-hydroxybenzamide
CID 103830357
N-[[3-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 63311038
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
CID 78796775
1-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]triazole-4-carboxamide
CID 127041158
2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 177308540

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide (CID 59187260) is N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide is O=C(NCCc1ccc(O)c(Br)c1)c1ccc[nH]1.
What is the InChIKey of N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is QYZWPKMEARSDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-10-8-9(3-4-12(10)17)5-7-16-13(18)11-2-1-6-15-11/h1-4,6,8,15,17H,5,7H2,(H,16,18).
What are the key properties of N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 309.16 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59187260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).