4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide

C11H17BrN2O3 — CID 66170742

IUPAC4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCC(C)(O)CO
InChIInChI=1S/C11H17BrN2O3/c1-3-14-5-8(12)4-9(14)10(16)13-6-11(2,17)7-15/h4-5,15,17H,3,6-7H2,1-2H3,(H,13,16)
InChIKeyQJDLHFDZFAVBMG-UHFFFAOYSA-N
MW305.17 g/mol
LogP0.74
Rot. Bonds5

About 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide

4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide (PubChem CID 66170742) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide
PubChem CID66170742
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCC(C)(O)CO
InChIInChI=1S/C11H17BrN2O3/c1-3-14-5-8(12)4-9(14)10(16)13-6-11(2,17)7-15/h4-5,15,17H,3,6-7H2,1-2H3,(H,13,16)
InChIKeyQJDLHFDZFAVBMG-UHFFFAOYSA-N
XLogP0.74
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921
4-bromo-1-ethyl-N-(2-methyl-2-methylsulfanylpropyl)pyrrole-2-carboxamide
CID 115665017
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-1-ethyl-N-(4-hydroxy-2-methylbutyl)pyrrole-2-carboxamide
CID 66106842
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261690
4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide
CID 113478915
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 43639565
3-bromo-N-(2,3-dihydroxy-2-methylpropyl)benzamide
CID 66168403
N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 113347877
4-bromo-1-ethyl-N-[(2R)-2-(ethylamino)propyl]pyrrole-2-carboxamide
CID 120654243

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide (CID 66170742) is 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCC(C)(O)CO.
What is the InChIKey of 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide?
The InChIKey is QJDLHFDZFAVBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3/c1-3-14-5-8(12)4-9(14)10(16)13-6-11(2,17)7-15/h4-5,15,17H,3,6-7H2,1-2H3,(H,13,16).
What are the key properties of 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide?
4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide has a molecular weight of 305.17 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 66170742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).