2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid

C13H20BrN3O3 — CID 103802782

IUPAC2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCCn1cc(Br)cc1C(=O)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C13H20BrN3O3/c1-4-16-8-10(14)7-11(16)13(20)17(9-12(18)19)6-5-15(2)3/h7-8H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyMCXXSGLFOGYCMU-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.36
Rot. Bonds7

About 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 103802782) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID103802782
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCCn1cc(Br)cc1C(=O)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C13H20BrN3O3/c1-4-16-8-10(14)7-11(16)13(20)17(9-12(18)19)6-5-15(2)3/h7-8H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyMCXXSGLFOGYCMU-UHFFFAOYSA-N
XLogP1.36
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N,N,1-triethylpyrrole-2-carboxamide
CID 43640587
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423972
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)-propylamino]acetic acid
CID 61009084
4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide
CID 43640915
4-bromo-1-ethyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrrole-2-carboxamide
CID 62728053
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid
CID 61008789
N-(3-amino-2,2-dimethylpropyl)-4-bromo-1-ethyl-N-propylpyrrole-2-carboxamide
CID 79668013
2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid
CID 63651687
4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide
CID 54878062
4-bromo-N,N-bis(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 60955764
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-N,N-dibutyl-1-propylpyrrole-2-carboxamide
CID 43641393

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid (CID 103802782) is 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid is CCn1cc(Br)cc1C(=O)N(CCN(C)C)CC(=O)O.
What is the InChIKey of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is MCXXSGLFOGYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-4-16-8-10(14)7-11(16)13(20)17(9-12(18)19)6-5-15(2)3/h7-8H,4-6,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 346.23 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 103802782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).