4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid

C11H17BrN2O2 — CID 114605109

IUPAC4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
SMILESCC(C)N(C)CCn1cc(Br)cc1C(=O)O
InChIInChI=1S/C11H17BrN2O2/c1-8(2)13(3)4-5-14-7-9(12)6-10(14)11(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyWPWUMEPGWWXGMP-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.29
Rot. Bonds5

About 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid

4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid (PubChem CID 114605109) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
PubChem CID114605109
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
SMILESCC(C)N(C)CCn1cc(Br)cc1C(=O)O
InChIInChI=1S/C11H17BrN2O2/c1-8(2)13(3)4-5-14-7-9(12)6-10(14)11(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyWPWUMEPGWWXGMP-UHFFFAOYSA-N
XLogP2.29
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carboxylic acid
CID 114604802
4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid
CID 114606478
4-bromo-1-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]pyrrole-2-carboxamide
CID 103636124
4-bromo-1-(2-ethylbutyl)pyrrole-2-carboxylic acid
CID 114606884
4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid
CID 106262468
4-bromo-N-pentyl-N-propan-2-yl-1-propylpyrrole-2-carboxamide
CID 60956424
3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55008364
4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114605258
4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 63224601
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid
CID 103463798

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid (CID 114605109) is 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid is CC(C)N(C)CCn1cc(Br)cc1C(=O)O.
What is the InChIKey of 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid?
The InChIKey is WPWUMEPGWWXGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-8(2)13(3)4-5-14-7-9(12)6-10(14)11(15)16/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid?
4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid has a molecular weight of 289.17 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).